Simulation of polymer dynamics. I. General theory Export

@article{Fixman_JChemPhys78, abstract = {Methods are presented for the simulation of conformational relaxation processes in polymer chains. The chains interact with the solvent through frictional and Langevin forces, have constrained bond lengths and angles, and smooth rotational energy functions. Relationships are obtained between the stochastic difference equations that form the basis for computer simulation, and equivalent Langevin differential equations and Smoluchowski diffusion equations. The presence of constraints and the associated action of potential forces and Langevin forces on the same time scale leads to somewhat intricate algorithms and correction terms. However, the time increment during a simulation step can be increased by a factor of 1000 or more over what is required if vibrational potentials are used to preserve the primary chain structure. Computation time is proportional to chain length in the absence of hydrodynamic interaction and excluded volume forces. The Journal of Chemical Physics is copyrighted by The American Institute of Physics. doi:10.1063/1.436725 PACS: 36.20.Ey, 05.20.-y \ \ \ \ \ \  Additional Information Full Text: \ [\  PDF (1035 kB) }, author = {Fixman, Marshall}, citeulike-article-id = {1764037}, citeulike-linkout-0 = {http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=JCPSA6000069000004001527000001&idtype=cvips&gifs=yes}, citeulike-linkout-1 = {http://link.aip.org/link/?JCP/69/1527}, citeulike-linkout-2 = {http://dx.doi.org/10.1063/1.436725}, doi = {10.1063/1.436725}, journal = {The Journal of Chemical Physics}, keywords = {constrained-motion, dynamics, physics, polymer, theory}, number = {4}, pages = {1527--1537}, posted-at = {2009-10-26 14:47:22}, priority = {2}, publisher = {AIP}, title = {Simulation of polymer dynamics. I. General theory}, url = {http://dx.doi.org/10.1063/1.436725}, volume = {69}, year = {1978} }

TY - JOUR ID - Fixman_JChemPhys78 L3 - citeulike-article-id:1764037 N2 - Methods are presented for the simulation of conformational relaxation processes in polymer chains. The chains interact with the solvent through frictional and Langevin forces, have constrained bond lengths and angles, and smooth rotational energy functions. Relationships are obtained between the stochastic difference equations that form the basis for computer simulation, and equivalent Langevin differential equations and Smoluchowski diffusion equations. The presence of constraints and the associated action of potential forces and Langevin forces on the same time scale leads to somewhat intricate algorithms and correction terms. However, the time increment during a simulation step can be increased by a factor of 1000 or more over what is required if vibrational potentials are used to preserve the primary chain structure. Computation time is proportional to chain length in the absence of hydrodynamic interaction and excluded volume forces. The Journal of Chemical Physics is copyrighted by The American Institute of Physics. doi:10.1063/1.436725 PACS: 36.20.Ey, 05.20.-y        Additional Information Full Text:  [  PDF (1035 kB) IS - 4 JF - The Journal of Chemical Physics EP - 1537 TI - Simulation of polymer dynamics. I. General theory PB - AIP VL - 69 SP - 1527 KW - constrained-motion KW - dynamics KW - physics KW - polymer KW - theory AU - Fixman, Marshall PY - 1978/// UR - http://dx.doi.org/10.1063/1.436725 ER -