Sun, 27 Jul 2008 07:18:01 BST CiteULike: nnny's library [61 articles] http://www.citeulike.org/user/nnny CiteULike.org en-gb Copyright © 2004-2008 citeulike.org http://www.citeulike.org/user/nnny/article/2219591 <i>Molecular Physics, Vol. 87 (1996), pp. 1117-1157.</i><br /><br />Explicit reversible integrators, suitable for use in large-scale computer simulations, are derived for extended systems generating the canonical and isothermal-isobaric ensembles. The new methods are compared with the standard implicit (iterative) integrators on some illustrative example problems. In addition, modification of the proposed algorithms for multiple time step integration is outlined. Explicit reversible integrators for extended systems dynamics GJ Martyna ME Tuckerman DJ Tobias ML Klein doi:10.1080/00268979600100761 Molecular Physics, Vol. 87 (1996), pp. 1117-1157. 2008-01-11T15:58:18-00:00 1996 Molecular Physics 87 1117 1157 respa http://www.citeulike.org/user/nnny/article/2967589 <i>Molecular Physics, Vol. 97, No. 7. (1999), pp. 825-832.</i><br /><br />Starting from a family of equations of motion for the dynamics of extended systems whose trajectories sample constant pressure and temperature ensemble distributions (Ferrario, M., 1993, in Computer Simulation in Chemical Physics , edited by M. P. Allen and D. J. Tildesley (Dordrecht: Kluwer)), explicit time reversible integration schemes are derived through a straightforward Trotter factorization of the dynamic Liouville propagator, along the lines first described by Tuckerman, M., Martyna, G. J., and Berne, B. J., 1992, J. chem. Phys., 97 , 1990. The original Andersen's constant-pressure dynamics are recovered in the limit of zero coupling with the Nose thermostat. Reversible integration schemes are derived as a generalization of the velocity Verlet algorithm, with direct handling of the velocity dependent forces in such a way that both predictions and relative iterative corrections are not required. For the sake of clarity both the equations of motion and the Trotter factorization are kept to the basic level. The proposed structure can accommodate easily, when needed, complications such as multiple timesteps and more effective thermostats (Nose-Hoover-chain). Finally, an application is made to a model molecular system subjected to holonomic constraints by means of the SHAKE algorithm. In the constant pressure case it is no longer possible to avoid using a prediction for the constraint contribution to the volume acceleration; however, recourse to a minimal iteration scheme still achieves excellent overall behaviour for the proposed integration algorithm, with no perceptible difference from the unconstrained case. Reversible integrators for basic extended system molecular dynamics Alessandro Sergi Mauro Ferrario Dino Costa doi:10.1080/002689799163235 Molecular Physics, Vol. 97, No. 7. (1999), pp. 825-832. 2008-07-06T17:26:38-00:00 1999 Molecular Physics 97 7 825 832 Taylor & Francis respa http://www.citeulike.org/user/nnny/article/2967586 <i>The Journal of Chemical Physics, Vol. 108, No. 21. (1998), pp. 8799-8803.</i> Electrostatic calculations and multiple time scales in molecular dynamics simulation of flexible molecular systems Piero Procacci Massimo Marchi Glenn Martyna The Journal of Chemical Physics, Vol. 108, No. 21. (1998), pp. 8799-8803. 2008-07-06T17:21:38-00:00 1998 The Journal of Chemical Physics 108 21 8799 8803 AIP ewald respa http://www.citeulike.org/user/nnny/article/2967585 <i>The Journal of Chemical Physics, Vol. 104, No. 8. (1996), pp. 3003-3012.</i><br /><br />View this record in Web of Science Taming the Ewald sum in molecular dynamics simulations of solvated proteins via a multiple time step algorithm Piero Procacci Massimo Marchi The Journal of Chemical Physics, Vol. 104, No. 8. (1996), pp. 3003-3012. 2008-07-06T17:20:45-00:00 1996 The Journal of Chemical Physics 104 8 3003 3012 AIP ewald respa http://www.citeulike.org/user/nnny/article/2967582 <i>J. Phys. Chem., Vol. 95, No. 6. (1991), pp. 2283-2291.</i> Computer simulation of the dynamics of induced polarization fluctuations in water Michiel Sprik J. Phys. Chem., Vol. 95, No. 6. (1991), pp. 2283-2291. 2008-07-06T17:18:10-00:00 1991 J. Phys. Chem. 95 6 2283 2291 car-parrinello nose-hoover http://www.citeulike.org/user/nnny/article/2919330 <i>The Journal of Chemical Physics, Vol. 54, No. 8. (1971), pp. 3547-3555.</i> Molecular Theory of Brownian Motion for Several Particles JM Deutch Irwin Oppenheim The Journal of Chemical Physics, Vol. 54, No. 8. (1971), pp. 3547-3555. 2008-06-23T17:07:04-00:00 1971 The Journal of Chemical Physics 54 8 3547 3555 AIP brownian_particle http://www.citeulike.org/user/nnny/article/2918993 <i>J. Phys. Soc. Jpn., Vol. 77 (2008), 034802.</i> Structural Rheology of Microphase Separated Diblock Copolymers Ryota Tamate Kohtaro Yamada Jorge Viñals Takao Ohta J. Phys. Soc. Jpn., Vol. 77 (2008), 034802. 2008-06-23T14:21:19-00:00 2008 J. Phys. Soc. Jpn. 77 034802 bicontinuous interface rheology http://www.citeulike.org/user/nnny/article/2918934 <i>The Journal of Chemical Physics, Vol. 114, No. 9. (2001), pp. 4277-4284.</i><br /><br />View This Record in Scopus Ionic distribution around simple B-DNA models. III. The effect of ionic charge José Abascal Juan The Journal of Chemical Physics, Vol. 114, No. 9. (2001), pp. 4277-4284. 2008-06-23T14:02:54-00:00 2001 The Journal of Chemical Physics 114 9 4277 4284 AIP charge_inversion poisson_boltzmann http://www.citeulike.org/user/nnny/article/2064506 <i>The Journal of Chemical Physics, Vol. 106, No. 13. (1997), pp. 5761-5770.</i><br /><br />  Viscoelastic effects in early stage phase separation in polymeric systems Akira Onuki Takashi Taniguchi The Journal of Chemical Physics, Vol. 106, No. 13. (1997), pp. 5761-5770. 2007-12-06T00:16:04-00:00 1997 The Journal of Chemical Physics 106 13 5761 5770 AIP cavity viscoelastic http://www.citeulike.org/user/nnny/article/876143 <i>Nature, Vol. 443, No. 7110., pp. 434-438.</i> Violation of the incompressibility of liquid by simple shear flow Akira Furukawa Hajime Tanaka doi:10.1038/nature05119 Nature, Vol. 443, No. 7110., pp. 434-438. 2006-09-28T09:21:54-00:00 Nature 0028-0836 443 7110 434 438 Nature Publishing Group instability http://www.citeulike.org/user/nnny/article/2916336 <i>Physica D: Nonlinear Phenomena, Vol. 205, No. 1-4. (1 June 2005), pp. 267-274.</i><br /><br />We study pattern formation in buckling membranes under lateral compression, using the Föppl-von Kármán (FvK) approximation for nonlinear elasticity. To identify the role of shear strain, we numerically compare the patterns on elastic and fluid membranes as well as their coarsening dynamics. By mapping the FvK equations onto a vector spin model with nonlocal interactions, we find anisotropic correlation of ridges that characterizes the topography of crumpled elastic membranes. Orientational order in buckling elastic membranes Nariya Uchida doi:10.1016/j.physd.2005.01.009 Physica D: Nonlinear Phenomena, Vol. 205, No. 1-4. (1 June 2005), pp. 267-274. 2008-06-23T05:29:07-00:00 2005 Physica D: Nonlinear Phenomena 205 1-4 267 274 buckling http://www.citeulike.org/user/nnny/article/2916111 <i>Physical Review E, Vol. 70, No. 5. (18 November 2004), 051503.</i> Viscoelastic phase separation in shear flow Tatsuhiro Imaeda Akira Furukawa Akira Onuki doi:10.1103/PhysRevE.70.051503 Physical Review E, Vol. 70, No. 5. (18 November 2004), 051503. 2008-06-23T05:23:51-00:00 2004 Physical Review E 70 5 051503 American Physical Society two-fluid http://www.citeulike.org/user/nnny/article/2916107 <i>Physica D: Nonlinear Phenomena, Vol. 205, No. 1-4. (1 June 2005), pp. 195-206.</i><br /><br />We investigate spatio-temporal structures in sheared polymer systems by solving a time-dependent Ginzburg-Landau model in two dimensions: (i) In polymer solutions above the coexistence curve, crossover from linear to nonlinear regimes occurs with increasing the shear rate. In the nonlinear regime the solution behaves chaotically with large-amplitude composition fluctuations. A characteristic heterogeneity length is calculated in the nonlinear regime. (ii) We also study dynamics of shear band structures in wormlike micellar solutions under the condition of fixed stress. The average shear rate exhibits large temporal fluctuations with occurrence of large disturbances in the spatial structures. Spatio-temporal structures in sheared polymer systems Akira Furukawa Akira Onuki doi:10.1016/j.physd.2005.01.008 Physica D: Nonlinear Phenomena, Vol. 205, No. 1-4. (1 June 2005), pp. 195-206. 2008-06-23T05:21:56-00:00 2005 Physica D: Nonlinear Phenomena 205 1-4 195 206 two-fluid http://www.citeulike.org/user/nnny/article/2548017 <i>Physical Review Letters, Vol. 100, No. 1. (2008)</i><br /><br />We study the rheology of cornstarch suspensions, a non-Brownian particle system that exhibits shear thickening. From magnetic resonance imaging velocimetry and classical rheology it follows that as a function of the applied stress the suspension is first solid (yield stress), then liquid, and then solid again when it shear thickens. For the onset of thickening we find that the smaller the gap of the shear cell, the lower the shear rate at which thickening occurs. Shear thickening can then be interpreted as the consequence of dilatancy: the system under flow wants to dilate but instead undergoes a jamming transition because it is confined, as confirmed by measurement of the dilation of the suspension as a function of the shear rate. Shear Thickening of Cornstarch Suspensions as a Reentrant Jamming Transition Abdoulaye Fall N Huang F Bertrand G Ovarlez Daniel Bonn doi:10.1103/PhysRevLett.100.018301 Physical Review Letters, Vol. 100, No. 1. (2008) 2008-03-18T01:32:20-00:00 2008 Physical Review Letters 100 1 APS experiment rheometer shear_thckening starch http://www.citeulike.org/user/nnny/article/2798707 <i>Polym. Compos., Vol. 28, No. 4. (2007), pp. 451-457.</i> Mechanism of fiber-matrix separation in ribbed compression molded parts Polymer Composites Alejandro Londoño-Hurtado Juan Hernandez-Ortiz TA Osswald Polym. Compos., Vol. 28, No. 4. (2007), pp. 451-457. 2008-05-14T13:22:58-00:00 2007 Polym. Compos. 28 4 451 457 darcy_law fiber_bending fiber-matrix_separation hydrodynamic_interaction http://www.citeulike.org/user/nnny/article/2786243 <i>(01 June 1953)</i> Methods of Theoretical Physics, Part I Philip Morse Herman Feshbach (01 June 1953) 2008-05-12T02:54:35-00:00 1953 McGraw-Hill Science/Engineering/Math bispherical http://www.citeulike.org/user/nnny/article/2786110 <i>Physical Review E, Vol. 69, No. 4. (30 April 2004), 041706.</i> Interaction between two spherical particles in a nematic liquid crystal Jun-Ichi Fukuda Holger Stark Makoto Yoneya Hiroshi Yokoyama doi:10.1103/PhysRevE.69.041706 Physical Review E, Vol. 69, No. 4. (30 April 2004), 041706. 2008-05-12T01:29:04-00:00 2004 Physical Review E 69 4 041706 American Physical Society bispherical http://www.citeulike.org/user/nnny/article/2064845 <i>The Journal of Chemical Physics, Vol. 116, No. 16. (2002), pp. 7283-7294.</i><br /><br />If there exist constants a and b such that yi = axi + b for all i, r2 = 1. P. Warszyski and Z. Adamczyk, J. Colloid Interface Sci. 187, 283 (1997). [ISI] [MEDLINE] [ChemPort] J.-R. Roan, Phys. Rev. Lett. 86, 1027 (2001). [ISI] [MEDLINE] J.-R. Roan, Phys. Rev. Lett. 87, 059902 (2001). [ISI] CITING ARTICLES Scitation | CrossRef | All Citations Loading ...   Self-consistent-field theory for interacting polymeric assemblies. I. Formulation, implementation, and benchmark tests Jiunn Roan Toshihiro Kawakatsu The Journal of Chemical Physics, Vol. 116, No. 16. (2002), pp. 7283-7294. 2007-12-06T02:34:56-00:00 2002 The Journal of Chemical Physics 116 16 7283 7294 AIP bispherical http://www.citeulike.org/user/nnny/article/2693571 <i>New Journal of Physics, Vol. 6 (2004), pp. 54-54.</i><br /><br />We present a new hybrid lattice-Boltzmann and Langevin molecular dynamics scheme for simulating the dynamics of suspensions of spherical colloidal particles. The solvent is modelled on the level of the lattice-Boltzmann method whereas the molecular dynamics is done for the solute. The coupling between the two is implemented through a frictional force acting both on the solvent and on the solute, which depends on the relative velocity. A spherical colloidal particle is represented by interaction sites at its surface. We demonstrate that this scheme quantitatively reproduces the translational and rotational diffusion of a neutral spherical particle in a liquid and show preliminary results for a charged spherical particle. We argue that this method is especially advantageous in the case of charged colloids. A new model for simulating colloidal dynamics Vladimir Lobaskin Burkhard Dünweg doi:10.1088/1367-2630/6/1/054 New Journal of Physics, Vol. 6 (2004), pp. 54-54. 2008-04-20T20:10:50-00:00 2004 New Journal of Physics 6 54 54 electrophresis lattice_boltzmann http://www.citeulike.org/user/nnny/article/2693378 <i>The Journal of Chemical Physics, Vol. 126, No. 6. (2007)</i><br /><br />View this record in Web of Science Electrophoretic properties of highly charged colloids: A hybrid molecular dynamics/lattice Boltzmann simulation study Apratim Chatterji Jürgen Horbach The Journal of Chemical Physics, Vol. 126, No. 6. (2007) 2008-04-20T18:09:53-00:00 2007 The Journal of Chemical Physics 126 6 AIP charge_inversion electrophresis lattice_boltzmann http://www.citeulike.org/user/nnny/article/2693375 <i>Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), Vol. 74, No. 2. (2006)</i><br /><br />Molecular-dynamics simulations are used to study the effective interactions in charged stabilized colloidal suspensions. We focus on highly charged macroions in the limit of low salt concentrations. Within this regime, nonlinear corrections to Debye-Hückel (DH) theory have to be considered. For non-bulk-like systems, such as isolated pairs or triples of macroions, we show that nonlinear effects can become relevant, which cannot be described by the charge renormalization concept [S. Alexander et al., J. Chem. Phys. 80, 5776 (1984)]. For an isolated pair of macroions, we find an almost perfect qualitative agreement between our simulation data and DH theory. However, on a quantitative level, neither DH theory nor the charge renormalization concept can be confirmed in detail. This seems mainly to be related to the fact that for small ion concentrations, microionic layers can strongly overlap, whereas, simultaneously, excluded volume effects are less important. In the case of isolated triples, where we compare between coaxial and triangular geometries, we find attractive corrections to pairwise additivity in the limit of small macroion separations and salt concentrations. These triplet interactions arise if all three microionic layers around the macroions exhibit a significant overlap. In contrast to the case of two isolated colloids, the charge distribution around a macroion in a triple is found to be anisotropic. Nonlinear effects in charge stabilized colloidal suspensions T Kreer J Horbach A Chatterji doi:10.1103/PhysRevE.74.021401 Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), Vol. 74, No. 2. (2006) 2008-04-20T18:08:36-00:00 2006 Physical Review E (Statistical, Nonlinear, and Soft Matter Physics) 74 2 APS effective_interaction screened_coulombic http://www.citeulike.org/user/nnny/article/2682953 <i>Molecular Simulation, Vol. 20, No. 3. (1998), pp. 179-200.</i><br /><br />In this paper identities are derived which allow the computation of the Coulomb energy associated with <i>N</i> charges in a central cell and all their periodic images. These identities are all consequences of one basic identity which is obtained in a simple and straightforward way. It is possible to extend the results to other types of potentials as well. An Alternative to Ewald Sums part I: Identities for Sums R Sperb doi:10.1080/08927029808024176 Molecular Simulation, Vol. 20, No. 3. (1998), pp. 179-200. 2008-04-17T17:01:01-00:00 1998 Molecular Simulation 20 3 179 200 Taylor & Francis lekner--sperb_summation http://www.citeulike.org/user/nnny/article/2682943 <i>Molecular Simulation, Vol. 13, No. 3. (1994), pp. 189-193.</i><br /><br />In [3] J. Lekner derived an elegant and very useful summation formula for Coulomb forces. In his derivation he used some powerful identities such as the Poisson-Jacobi identity, the application of which was not at all straightforward. In this note it is shown that Lekner's result and an extension to more general potentials can be obtained in a rather simple and straightforward way. Extension and Simple Proof of Lekner's Summation Formula for Coulomb Forces René Sperb doi:10.1080/08927029408021982 Molecular Simulation, Vol. 13, No. 3. (1994), pp. 189-193. 2008-04-17T16:57:34-00:00 1994 Molecular Simulation 13 3 189 193 Taylor & Francis lekner--sperb_summation http://www.citeulike.org/user/nnny/article/1378517 <i>Physical Review Letters, Vol. 95, No. 16. (2005)</i><br /><br />The thermal position fluctuations of a single micron-sized sphere immersed in a fluid were recorded by optical trapping interferometry with nanometer spatial and microsecond temporal resolution. We find, in accord with the theory of Brownian motion including hydrodynamic memory effects, that the transition from ballistic to diffusive motion is delayed to significantly longer times than predicted by the standard Langevin equation. This delay is a consequence of the inertia of the fluid. On the shortest time scales investigated, the sphere's inertia has a small, but measurable, effect. Direct Observation of Nondiffusive Motion of a Brownian Particle B Lukic S Jeney C Tischer AJ Kulik L Forro EL Florin doi:10.1103/PhysRevLett.95.160601 Physical Review Letters, Vol. 95, No. 16. (2005) 2007-06-11T11:57:16-00:00 2005 Physical Review Letters 95 16 APS brownian_particle hydrodynamic_interaction http://www.citeulike.org/user/nnny/article/1431692 <i>Physical Review Letters, Vol. 97, No. 24. (2006)</i><br /><br />By combining optical tweezers with polarization microscopy, the hydrodynamic coupling between position and orientation fluctuations in a pair of colloidal spheres has been measured. Imaging of birefringent particles under crossed polarizers allows for the simultaneous determination of the positions and orientations of both particles. The temporal cross-correlation function between random displacements of one particle and orientation fluctuations of its neighbor allows for the quantification of the hydrodynamic rotation-translation coupling between the spheres. Our results are in good agreement with predictions for the hydrodynamic mobility tensors calculated in the creeping-flow limit of the Navier-Stokes equation. Direct Observation of Hydrodynamic Rotation-Translation Coupling between Two Colloidal Spheres S Martin M Reichert H Stark T Gisler doi:10.1103/PhysRevLett.97.248301 Physical Review Letters, Vol. 97, No. 24. (2006) 2007-07-03T19:15:21-00:00 2006 Physical Review Letters 97 24 APS hydrodynamic_interaction two_colloid http://www.citeulike.org/user/nnny/article/2679577 <i>Physical Review Letters, Vol. 96, No. 18. (2006)</i><br /><br />Linear and star polymers in solution are studied in the presence of shear flow. The solvent is described by a particle-based mesoscopic simulation technique, which accounts for hydrodynamic interactions. The scaling properties of the average gyration tensor, the orientation angle, and the rotation frequency are investigated for various arm lengths and arm numbers. With increasing functionality f, star polymers exhibit a crossover in their flow properties from those of linear polymers to a novel behavior, which resembles the tank-treading motion of elastic capsules. Star Polymers in Shear Flow M Ripoll RG Winkler G Gompper doi:10.1103/PhysRevLett.96.188302 Physical Review Letters, Vol. 96, No. 18. (2006) 2008-04-17T03:49:07-00:00 2006 Physical Review Letters 96 18 APS multi-particle-collision polymer_chain shear_flow http://www.citeulike.org/user/nnny/article/2362078 <i>The Journal of Chemical Physics, Vol. 123, No. 14. (2005)</i><br /><br />  Dynamics of polymers in a particle-based mesoscopic solvent K Mussawisade M Ripoll RG Winkler G Gompper The Journal of Chemical Physics, Vol. 123, No. 14. (2005) 2008-02-11T09:39:03-00:00 2005 The Journal of Chemical Physics 123 14 AIP multi-particle-collision polymer_chain rouse_mode zimm http://www.citeulike.org/user/nnny/article/2679569 <i>EPL (Europhysics Letters), Vol. 68, No. 1. (2004), pp. 106-112.</i><br /><br />Hydrodynamic interactions in complex fluids are investigated by the multi-particle-collision-dynamics algorithm, a mesoscopic simulation technique. The diffusive dynamics of simple fluids is studied, and the diffusion coefficient is calculated as a function of the mean free path of a particle. For small mean free paths, we observe strong effects due to hydrodynamic interactions among the fluid particles. These results are then used to study the dynamics of short polymer chains in solution. For an appropriate choice of the mean free path of the solvent, we obtain excellent agreement of our simulation results with the predictions of Zimm theory for the center-of-mass diffusion coefficient and the relaxation times of the Rouse modes. Low-Reynolds-number hydrodynamics of complex fluids by multi-particle-collision dynamics M Ripoll K Mussawisade RG Winkler G Gompper doi:10.1209/epl/i2003-10310-1 EPL (Europhysics Letters), Vol. 68, No. 1. (2004), pp. 106-112. 2008-04-17T03:44:27-00:00 2004 EPL (Europhysics Letters) 68 1 106 112 dynamics multi-particle-collision polymer_chain rouse_mode zimm http://www.citeulike.org/user/nnny/article/2623513 <i>(05 July 2005)</i><br /><br /><P>In the last few years there has been significant progress in the development of microfluidics and nanofluidics at the application as well as at the fundamental and simulation levels. This book provides a comprehensive summary of these changes describing fluid flow in micro and nano configurations. Where as in their previous book entitled Microflows: Fundamentals and Simulation the authors covered scales from one hundred nanometers to microns (and beyond), in this new book they discuss length scales from angstroms to microns (and beyond). While still maintaining the emphasis on fundamental concepts with a mix of semianalytical, experimental, and numerical results, this book outlines their relevance to modeling and analyzing functional devices. </P> <P>The text has been divided into three main subject categories: gas flows; liquid flows; and simulation techniques. The majority of the completely new developments in this book are in liquid flows and simulation techniques chapters with modified information throughout the rest of the book. </P> <P>This book can be used in a two-semester graduate course. Also, selected chapters can be used for a short course or an undergraduate-level course. The book is suitable for graduate students and researchers in fluid mechanics, physics, and in electrical, mechanical and chemical engineering.</P> <P>Review of earlier volume: </P> <P>Applied Mechanics, 2002: "Among recent books that addressed the physics of micro devices, the present one ... is perhaps the best of the bunch. ... Microflows: Fundamentals and Simulation has a lot to offer and is certainly recommended as a good place to start for MEMS students interested in flow physics."</P> Microflows and Nanoflows: Fundamentals and Simulation (Interdisciplinary Applied Mathematics) George Karniadakis Ali Beskok Narayan Aluru (05 July 2005) 2008-04-02T14:22:25-00:00 2005 Springer electrokinetics http://www.citeulike.org/user/nnny/article/2623509 <i>(11 August 2005)</i><br /><br />Spectral methods have long been popular in direct and large eddy simulation of turbulent flows, but their use in areas with complex-geometry computational domains has historically been much more limited. More recently the need to find accurate solutions to the viscous flow equations around<br>complex configurations has led to the development of high-order discretization procedures on unstructured meshes, which are also recognized as more efficient for solution of time-dependent oscillatory solutions over long time periods. Here Karniadakis and Sherwin present a much-updated and expanded<br>version of their successful first edition covering the recent and significant progress in multi-domain spectral methods at both the fundamental and application level. Containing over 50% new material, including discontinuous Galerkin methods, non-tensorial nodal spectral element methods in simplex<br>domains, and stabilization and filtering techniques, this text aims to introduce a wider audience to the use of spectral/hp element methods with particular emphasis on their application to unstructured meshes. It provides a detailed explanation of the key concepts underlying the methods along with<br>practical examples of their derivation and application, and is aimed at students, academics and practitioners in computational fluid mechanics, applied and numerical mathematics, computational mechanics, aerospace and mechanical engineering and climate/ocean modelling. Spectral/hp Element Methods for Computational Fluid Dynamics (Numerical Mathematics and Scientific Computation) George Karniadakis Spencer Sherwin (11 August 2005) 2008-04-02T14:21:49-00:00 2005 Oxford University Press, USA spectral_element http://www.citeulike.org/user/nnny/article/2598984 <i>Rheologica Acta, Vol. 47, No. 2. (20 March 2008), pp. 129-137.</i><br /><br />Abstract  We have studied dilute aqueous solutions of hydrolysed poly(acrylamide), in various ionic environments, in flow around single spheres and around two spheres aligned on the axis of flow. The spheres are held on flexible cantilevers, while the polymer solutions, or solvent, are drawn past at controlled flow rates. We estimate the specific viscosities of the various solutions as a function of the strain rate over strain rates encompassing both the shear thinning and extension thickening regimes. For flow of solutions without added salts around a single sphere, we observe shear thinning followed by a significant increase in the non-Newtonian viscosity with increasing strain rate. The shear thinning reduces the maximal extensional viscosities of the solutions, which has important implications regarding the effectiveness of hydrolysed poly(acrylamide) in oil field applications. For flow of polymer solutions around two axially aligned spheres, we observe a significant reduction in the non-Newtonian forces experienced by the downstream sphere in comparison to the upstream sphere. We consider that this is salient to the understanding of non-Newtonian viscosification in porous media flow. Viscosity enhancement in the flow of hydrolysed poly(acrylamide) saline solutions around spheres: implications for enhanced oil recovery J Odell S Haward doi:10.1007/s00397-007-0220-9 Rheologica Acta, Vol. 47, No. 2. (20 March 2008), pp. 129-137. 2008-03-26T15:29:54-00:00 2008 Rheologica Acta 47 2 129 137 flow_around_spheres polymer_solutions http://www.citeulike.org/user/nnny/article/2515750 <i>Polymer Engineering & Science, Vol. 41, No. 10. (2001), pp. 1695-1704.</i><br /><br />The applicability of the Wagner model to numerical flow analyses of the injection molding process is investigated under the following approximations: the strain and stress histories of the molten polymer before the injection is negligible, and the flow field in a mold cavity is treated as Hele-Shaw flow. A comparison between the results for simple step-strain-rate flow calculated with the Wagner model and that calculated with the Leonov model suggests that the Wagner model is superior to the Leonov model for unsteady flow because of its stability and accuracy. Therefore, numerical flow analysis software of a viscoelastic fluid in the injection molding process is developed using the Wagner model. For the analysis, the velocity profile of a Newtonian fluid is used instead of that obtained through iterative calculation. The validity of the developed program is confirmed through a comparison of the results of the computation for two simple flow velocity histories with the analytical results from the Wagner model. Furthermore, the computation time of the developed software is only 1.4 times greater than that of the previous numerical flow analysis of a viscous fluid. The application of an integral type constitutive equation to numerical flow analyses of viscoelastic fluid in unsteady flow Yutaka Shiraishi Norio Narazaki Takeshi Kikutani doi:10.1002/pen.10867 Polymer Engineering & Science, Vol. 41, No. 10. (2001), pp. 1695-1704. 2008-03-11T17:11:49-00:00 2001 Polymer Engineering & Science 41 10 1695 1704 unsteady viscoelastic http://www.citeulike.org/user/nnny/article/2494340 <i>Computational Mechanics, Vol. 27, No. 1. (5 January 2001), pp. 37-48.</i><br /><br />A micro-macro strategy suitable for modeling the mechanical response of heterogeneous materials at large deformations and non-linear history dependent material behaviour is presented. When using this micro-macro approach within the context of finite element implementation there is no need to specify the homogenized constitutive behaviour at the macroscopic integration points. Instead, this behaviour is determined through the detailed modeling of the microstructure. The performance of the method is illustrated by the simulation of pure bending of porous aluminum. The influence of the spatial distribution of heterogeneities on the overall macroscopic behaviour is discussed by comparing the results of micro-macro modeling for regular and random structures. An approach to micro-macro modeling of heterogeneous materials V Kouznetsova WAM Brekelmans FPT Baaijens doi:10.1007/s004660000212 Computational Mechanics, Vol. 27, No. 1. (5 January 2001), pp. 37-48. 2008-03-09T07:48:46-00:00 2001 Computational Mechanics 27 1 37 48 fem micro-macro http://www.citeulike.org/user/nnny/article/2490207 <i>Physics of Fluids, Vol. 18, No. 4. (2006)</i><br /><br />View this record in Web of Science Dynamical systems analysis of fluid transport in time-periodic vortex ring flows Karim Shariff Anthony Leonard Joel Ferziger Physics of Fluids, Vol. 18, No. 4. (2006) 2008-03-08T17:30:37-00:00 2006 Physics of Fluids 18 4 AIP mixing poincare_section http://www.citeulike.org/user/nnny/article/2490194 <i>AIChE Journal, Vol. 48, No. 10. (2002), pp. 2124-2134.</i><br /><br />High-accuracy CFD results for laminar flow in a stirred tank agitated by three Rushton turbines are used as a starting point for an in-depth analysis of mixing. Asymptotic mixing performance is investigated as a function of the Reynolds number by means of Poincaré sections, which reveal large segregated regions with sizes and shapes that vary greatly over a relatively small range of Reynolds numbers. The spatial distribution of mixing intensities is also examined by computing the stretching field, which can be used to optimally choose injection locations for dispersing additives in the tank. When mixing dynamics is examined by particle tracking, the structures observed at short times expose the mechanism of laminar mixing by Rushton turbines. The computed mixing structures are compared with experimental images of dye concentration using planar laser-induced fluorescence. A remarkable agreement is observed for the short-term, as well as the asymptotic evolution, of mixing patterns. Simulations of dye concentration fields as a function of Re confirm large differences in mixing behavior for the four different flow conditions. Strong axial segregation revealed by the stretching field, as well as the location of poorly mixing regions, are accurately predicted. Using CFD to understand chaotic mixing in laminar stirred tanks JM Zalc ES Szalai MM Alvarez FJ Muzzio doi:10.1002/aic.690481004 AIChE Journal, Vol. 48, No. 10. (2002), pp. 2124-2134. 2008-03-08T17:27:00-00:00 2002 AIChE Journal 48 10 2124 2134 mixing poincare_section http://www.citeulike.org/user/nnny/article/2459527 <i>Journal of Non-Newtonian Fluid Mechanics, Vol. 123, No. 2-3. (10 November 2004), pp. 85-103.</i><br /><br />This work presents a numerical technique for solving three-dimensional generalized Newtonian free surface flows. It is an extension to three dimensions of the technique introduced by Tome et al. [M.F. Tome, B. Duffy, S. McKee, A numerical technique for solving unsteady non-Newtonian free surface flows, J. Non-Newtonian Fluid Mech. 62 (1996) 9-34] but additionally includes many other features. The governing equations are solved by a finite difference method on a staggered grid. It uses marker particles to describe the fluid; these particles provide the location and visualization of the fluid free surface. As currently implemented, the present method can simulate generalized Newtonian flow in which the viscosity is modelled using the Cross model. The numerical technique presented in this paper is validated by using exact solutions for the flow of a Cross model fluid inside a pipe and convergence is demonstrated by means of grid refinement for the problem of a spreading drop. Numerical results showing the flow of a generalized Newtonian fluid jet impinging onto a flat surface and that of a jet buckling are given. A numerical method for solving three-dimensional generalized Newtonian free surface flows MF Tome L Grossi A Castelo JA Cuminato N Mangiavacchi VG Ferreira FS de Sousa S Mckee doi:10.1016/j.jnnfm.2004.06.012 Journal of Non-Newtonian Fluid Mechanics, Vol. 123, No. 2-3. (10 November 2004), pp. 85-103. 2008-03-03T05:19:13-00:00 2004 Journal of Non-Newtonian Fluid Mechanics 123 2-3 85 103 free_surface simulation http://www.citeulike.org/user/nnny/article/2387766 <i>J. Appl. Chem., Vol. 3 (1953), pp. 71-80.</i> Some factors affecting the solubility of polymers PA Small J. Appl. Chem., Vol. 3 (1953), pp. 71-80. 2008-02-16T02:05:52-00:00 1953 J. Appl. Chem. 3 71 80 solubility http://www.citeulike.org/user/nnny/article/2387732 <i>Journal of Materials Science, Vol. 7, No. 11. (21 November 1972), pp. 1315-1321.</i><br /><br />Studies of deformation behaviour of short fibre reinforced thermoplastics are complicated by the facts that usually a wide range of fibre lengths are present in moulded test pieces and that the fibres are not systematically oriented with respect to any test direction. An equation has been derived for the stress/strain curve of such a material. This has been used to determine fibre/matrix bond strengths in two glass/nylon 6.6 and two glass/polypropylene composites from measured stress/strain curves and fibre length distributions. On the re-inforcement of thermoplastics by imperfectly aligned discontinuous fibres W Bowyer M Bader doi:10.1007/BF00550698 Journal of Materials Science, Vol. 7, No. 11. (21 November 1972), pp. 1315-1321. 2008-02-16T01:41:11-00:00 1972 Journal of Materials Science 7 11 1315 1321 dispesion glass_fiber interface_shear_modulus stress http://www.citeulike.org/user/nnny/article/2372841 <i>J. Phys. Soc. Jpn., Vol. 76 (2007), pp. 113602-113604.</i> A Periodic Structure in a Mixture of D2O/3-Methylpyridine/NaBPh4 Induced by Solvation Effect Koichiro Sadakane Hideki Seto Hitoshi Endo Mitsuhiro Shibayama J. Phys. Soc. Jpn., Vol. 76 (2007), pp. 113602-113604. 2008-02-14T07:37:41-00:00 2007 J. Phys. Soc. Jpn. 76 113602 113604 electrolyte phase_separation solvation http://www.citeulike.org/user/nnny/article/2163102 <i>Progress of Theoretical Physics, Vol. 67, No. 1. (1982), pp. 147-163.</i> Kinetic Drumhead Model of Interface. I Kyozi Kawasaki Takao Ohta Progress of Theoretical Physics, Vol. 67, No. 1. (1982), pp. 147-163. 2007-12-24T05:52:37-00:00 1982 Progress of Theoretical Physics 67 1 147 163 interface http://www.citeulike.org/user/nnny/article/2080149 <i>Langmuir, Vol. 12, No. 3. (7 February 1996), pp. 613-623.</i><br /><br />Abstract: Experimental evidence for the electrokinetic lifting of submicrometer colloidal particles in laminar flow through microcapillary tubes is presented. Electrokinetic lift is a new colloidal force originating when a charged particle and the diffuse part of the electrical double layer surrounding it are made to move relative to each other in the presence of another surface. This force occurs in the absence of an applied external field and is comparable to double-layer repulsion for low conductivity fluids. Our measurements of the average residence time of monodisperse polystyrene latexes being pumped under laminar flow through microcapillaries have shown a strong flow rate dependence using eluants of less than 10-3 M ionic strength. This behavior was most noticeable at the lowest electrolyte concentration (3 × 10-6 M) using a surfactant-free eluant. Deviation from theoretically-predicted separation factors (a parameter equal to the ratio of the mean displacement velocities of particle and eluant) became more pronounced with increasing particle size and decreasing tube diameter. The mathematical model which was developed from first principles predicts that particles in this size range will not be influenced significantly by hydrodynamic forces, thus precluding any dependence of the average particle velocity on the eluant flow rate. A repulsive force of electrokinetic origin may be responsible for the anomalous data which show good qualitative agreement with theoretical results when we incorporate a recently derived lift force expression into the model. Electrokinetic Lift Effects Observed in the Transport of Submicrometer Particles through Microcapillary Tubes AD Hollingsworth CA Silebi doi:10.1021/la950407v Langmuir, Vol. 12, No. 3. (7 February 1996), pp. 613-623. 2007-12-08T21:21:32-00:00 1996 Langmuir 12 3 613 623 aqueous_system electrokinetic_lift http://www.citeulike.org/user/nnny/article/2057279 <i>Applied Physics Letters, Vol. 89, No. 21. (2006)</i><br /><br />  Electric field tweezers for characterization of liquid surface K Sakai Y Yamamoto Applied Physics Letters, Vol. 89, No. 21. (2006) 2007-12-04T14:48:15-00:00 2006 Applied Physics Letters 89 21 AIP intermolecular_interaction surface_tension viscosity http://www.citeulike.org/user/nnny/article/2057093 <i>International Journal of Heat and Fluid Flow, Vol. 21, No. 1. (February 2000), pp. 58-64.</i><br /><br />This paper presents a procedure for preparing a nanofluid which is a suspension consisting of nanophase powders and a base liquid. By means of the procedure, some sample nanofluids are prepared. Their TEM photographs are given to illustrate the stability and evenness of suspension. The theoretical study of the thermal conductivity of nanofluids is introduced. The hot-wire apparatus is used to measure the thermal conductivity of nanofluids with suspended copper nanophase powders. Some factors such as the volume fraction, dimensions, shapes and properties of the nanoparticles are discussed. A theoretical model is proposed to describe heat transfer performance of the nanofluid flowing in a tube, with accounting for dispersion of solid particles. Heat transfer enhancement of nanofluids Yimin Xuan Qiang Li doi:10.1016/S0142-727X(99)00067-3 International Journal of Heat and Fluid Flow, Vol. 21, No. 1. (February 2000), pp. 58-64. 2007-12-04T13:34:43-00:00 2000 International Journal of Heat and Fluid Flow 21 1 58 64 enhanced_heat_transfer nanofluids http://www.citeulike.org/user/nnny/article/1948138 <i>The European Physical Journal E - Soft Matter, Vol. 5, No. 2. (6 May 2001), pp. 171-182.</i><br /><br />Abstract:   High aspect ratio clay particles dispersed in a lamellar matrix composed of a block copolymer or a lyotropic smectic are expected to orient with the lamellae. Under such conditions, the smectic medium transmits elastic forces among particles in addition to the usual forces produced by dispersion and electrostatic interactions. We compute these elastic forces and explore their influence on the thermodynamics of lamellar-clay dispersions. It turns out that the large aspect ratio of the clay implies a long range of interaction at the two particle level. Consequently, virial expansions break down at very low loadings of particles. We examine the thermodynamic behavior of assemblies of flexible and rigid clay plates in both dilute and semidilute concentration regimes. Our results should have implications for the design of nanocomposites formulated with block copolymers and lyotropic liquid crystals. Elastic interactions and stability of clay-filled lamellar phases J Groenewold GH Fredrickson doi:10.1007/s101890170073 The European Physical Journal E - Soft Matter, Vol. 5, No. 2. (6 May 2001), pp. 171-182. 2007-11-21T05:41:04-00:00 2001 The European Physical Journal E - Soft Matter 5 2 171 182 particle-field simulation http://www.citeulike.org/user/nnny/article/1948134 <i>Composites Science and Technology, Vol. 63, No. 11. (August 2003), pp. 1599-1605.</i><br /><br />Molecular dynamics (MD) simulations were performed on a model polymer-nanoparticle composite (PNPC) consisting of spherical nanoparticles in a bead-spring polymer melt. The polymer-mediated effective interaction (potential of mean force) between nanoparticles was determined as a function of polymer molecular weight and strength of the polymer-nanoparticle interaction. For all polymer-nanoparticle interactions and polymer molecular weights investigated the range of the matrix-induced interaction was greater than the direct nanoparticle-nanoparticle interaction employed in the simulations. When the polymer-nanoparticle interactions were relatively weak the polymer matrix promoted nanoparticle aggregation, an effect that increased with polymer molecular weight. Increasingly attractive nanoparticle-polymer interactions led to strong adsorption of the polymer chains on the surface of the nanoparticles and promoted dispersion of the nanoparticles. For PNPCs with strongly adsorbed chains the matrix-induced interaction between nanoparticles reflected the structure (layering) imposed on the melt by the nanoparticle surface and was independent of polymer molecular weight. The nanoparticle second virial coefficient obtained from the potential of mean force was utilized as an indicator of dispersion or aggregation of the particles in the PNPC, and was found to be in qualitative agreement with the aggregation properties obtained from simulations of selected PNPCs with multiple nanoparticles. A molecular dynamics simulation study of nanoparticle interactions in a model polymer-nanoparticle composite James Smith Dmitry Bedrov Grant Smith doi:10.1016/S0266-3538(03)00061-7 Composites Science and Technology, Vol. 63, No. 11. (August 2003), pp. 1599-1605. 2007-11-21T05:39:54-00:00 2003 Composites Science and Technology 63 11 1599 1605 particle-field simulation http://www.citeulike.org/user/nnny/article/1948128 <i>Science, Vol. 288, No. 5472. (9 June 2000), pp. 1802-1804.</i><br /><br />10.1126/science.288.5472.1802 Forming Supramolecular Networks from Nanoscale Rods in Binary, Phase-Separating Mixtures Gongwen Peng Feng Qiu Valeriy Ginzburg David Jasnow Anna Balazs doi:10.1126/science.288.5472.1802 Science, Vol. 288, No. 5472. (9 June 2000), pp. 1802-1804. 2007-11-21T05:37:57-00:00 2000 Science 288 5472 1802 1804 particle-field simulation http://www.citeulike.org/user/nnny/article/1948120 <i>Science, Vol. 314, No. 5802. (17 November 2006), pp. 1107-1110.</i><br /><br />The mixing of polymers and nanoparticles is opening pathways for engineering flexible composites that exhibit advantageous electrical, optical, or mechanical properties. Recent advances reveal routes to exploit both enthalpic and entropic interactions so as to direct the spatial distribution of nanoparticles and thereby control the macroscopic performance of the material. For example, by tailoring the particle coating and size, researchers have created self-healing materials for improved sustainability and self-corralling rods for photovoltaic applications. A challenge for future studies is to create hierarchically structured composites in which each sublayer contributes a distinct function to yield a mechanically integrated, multifunctional material. 10.1126/science.1130557 Nanoparticle Polymer Composites: Where Two Small Worlds Meet Anna Balazs Todd Emrick Thomas Russell doi:10.1126/science.1130557 Science, Vol. 314, No. 5802. (17 November 2006), pp. 1107-1110. 2007-11-21T05:36:04-00:00 2006 Science 314 5802 1107 1110 particle-field simulation http://www.citeulike.org/user/nnny/article/1948107 <i>Current Opinion in Colloid & Interface Science, Vol. 4, No. 6. (1 December 1999), pp. 443-448.</i><br /><br />Roughly 70% of all manufactured polymeric materials contain solid `filler' particles. These filled systems exhibit increased strength and heat resistance, and decreased gas permeability as compared to the pure polymer matrix. While the solid additives are essential for providing the desired attributes, the influence of nanoscopic particles on the structural evolution of multicomponent polymeric fluids is still poorly understood. New research is revealing that a dynamic coupling between the fluid-fluid phase separation and fluid-particle wetting significantly affects the morphology and kinetic behavior of the system. In the case of diblock/filler mixtures, the particles can influence the orientation and size of lamellar domains. Thus, the emerging results provide guidelines for fabricating new composite materials. Interactions of nanoscopic particles with phase-separating polymeric mixtures Anna Balazs doi:10.1016/S1359-0294(00)00021-2 Current Opinion in Colloid & Interface Science, Vol. 4, No. 6. (1 December 1999), pp. 443-448. 2007-11-21T05:32:14-00:00 1999 Current Opinion in Colloid & Interface Science 4 6 443 448 particle-field simulation http://www.citeulike.org/user/nnny/article/1948037 <i>Molecular Simulation, Vol. 30, No. 4. (2004), pp. 249-257.</i><br /><br />By integrating different simulation techniques, we investigate the self-assembly and macroscopic properties of nanocomposites composed of nanoscale rods and a binary polymer blend. In particular, we combine a Cahn–Hilliard (CH) theory for binary mixtures and a Brownian dynamics (BD) for nanorods to create a hybrid model that allows us to determine the structural evolution of the nanocomposite. The incorporation of the nanorods into the minority phase of the phase-separating blend yields a bicontinuous morphology, where the nanorods form a percolating network within the continuous minority phase. This morphology serves as the input to a lattice spring model (LSM), which is used to determine the mechanical properties, and a finite difference model (FDM), which is used to calculate the electrical conductance of the material. We find that in this doubly percolating system, the reinforcement efficiency of the nanorods and the electrical conductivity of the material are significantly increased relative to the behavior in composites where the nanorods are randomly dispersed in a homogeneous matrix. The integration of these various techniques allow us to predict the complex nanorod/polymer morphologies as a function of the constituents' characteristics, determine the mechanical and electrical, behavior of the resultant material and consequently relate the nanoscopic structure of the mixture to the macroscopic properties of the composite. Predicting the Mechanical and Electrical Properties of Nanocomposites Formed from Polymer Blends and Nanorods Gavin Buxton Anna Balazs doi:10.1080/08927020310001659142 Molecular Simulation, Vol. 30, No. 4. (2004), pp. 249-257. 2007-11-21T05:11:24-00:00 2004 Molecular Simulation 30 4 249 257 Taylor & Francis particle-field simulation http://www.citeulike.org/user/nnny/article/1615677 <i>J. Phys. Chem. B, Vol. 104, No. 15. (20 April 2000), pp. 3411-3422.</i><br /><br />Abstract: We develop a computer simulation for the dynamic behavior of a phase-separating binary mixture that contains mobile, solid particles. The system models "filled polymers", which contain not only a blend of different macromolecules, but also solid fillers. We focus on the case where one of the components preferentially wets the surface of the particles. By combining a mesoscopic, coarse-grained description of the fluids with a discrete model for the particles, we show that the addition of hard particles significantly changes both the speed and the morphology of the phase separation. To probe the late-stage properties of the system, we also develop a mean-field rate-equation model for the mixture. The results indicate that the phase separation is arrested in the late stage; the "steady-state" domain size depends strongly on both the particle diffusion constant and the particle concentration. To obtain insight into the effects of processing on the properties of such composites, we also investigated the behavior of the binary fluid/particle mixture under shear. For sufficiently large particle densities, we find that the anisotropic growth caused by the imposed shear is destroyed by the randomly moving particles, and the domains are isotropic in shape even for large shear strains. Finally, we apply our models to mixtures of diblock copolymers and fillers. Overall, our findings reveal how the solid additives can be used to tailor the morphology of the complex mixture, and thereby control the macroscopic properties (such as mechanical integrity) of the composite. Multi-Scale Model for Binary Mixtures Containing Nanoscopic Particles AC Balazs VV Ginzburg F Qiu G Peng D Jasnow doi:10.1021/jp993356+ J. Phys. Chem. B, Vol. 104, No. 15. (20 April 2000), pp. 3411-3422. 2007-09-03T05:48:18-00:00 2000 J. Phys. Chem. B 104 15 3411 3422 particle-field simulation