Hard sphere perturbation theory for fluids with soft-repulsive-core potentials Export

@article{citeulike:1751184, abstract = {The thermodynamic properties of fluids with very soft repulsive-core potentials, resembling those of some liquid metals, are predicted with unprecedented accuracy using a new first-order thermodynamic perturbation theory. This theory is an extension of Mansoori\&\#150;Canfield/Rasaiah\&\#150;Stell (MCRS) perturbation theory, obtained by including a configuration integral correction recently identified by Mon, who evaluated it by computer simulation. In this work we derive an analytic expression for Mon's correction in terms of the radial distribution function of the soft-core fluid, g0(r), approximated using Lado's self-consistent extension of Weeks\&\#150;Chandler\&\#150;Andersen (WCA) theory. Comparisons with WCA and MCRS predictions show that our new extended-MCRS theory outperforms other first-order theories when applied to fluids with very soft inverse-power potentials (n6), and predicts free energies that are within 0.3kT of simulation results up to the fluid freezing point. \©2004 American Institute of Physics.}, author = {Amotz, Dor B. and Stell, George}, citeulike-article-id = {1751184}, citeulike-linkout-0 = {http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=JCPSA6000120000010004844000001&idtype=cvips&gifs=yes}, citeulike-linkout-1 = {http://link.aip.org/link/?JCP/120/4844}, citeulike-linkout-2 = {http://dx.doi.org/10.1063/1.1647520}, doi = {10.1063/1.1647520}, journal = {The Journal of Chemical Physics}, keywords = {hard, perturbation, perturbation-theory, repulsive, sphere, statmech, theory}, number = {10}, pages = {4844--4851}, posted-at = {2007-10-10 17:01:00}, priority = {2}, publisher = {AIP}, title = {Hard sphere perturbation theory for fluids with soft-repulsive-core potentials}, url = {http://dx.doi.org/10.1063/1.1647520}, volume = {120}, year = {2004} }

TY - JOUR ID - citeulike:1751184 L3 - citeulike-article-id:1751184 N2 - The thermodynamic properties of fluids with very soft repulsive-core potentials, resembling those of some liquid metals, are predicted with unprecedented accuracy using a new first-order thermodynamic perturbation theory. This theory is an extension of Mansoori–Canfield/Rasaiah–Stell (MCRS) perturbation theory, obtained by including a configuration integral correction recently identified by Mon, who evaluated it by computer simulation. In this work we derive an analytic expression for Mon's correction in terms of the radial distribution function of the soft-core fluid, g0(r), approximated using Lado's self-consistent extension of Weeks–Chandler–Andersen (WCA) theory. Comparisons with WCA and MCRS predictions show that our new extended-MCRS theory outperforms other first-order theories when applied to fluids with very soft inverse-power potentials (n6), and predicts free energies that are within 0.3kT of simulation results up to the fluid freezing point. ©2004 American Institute of Physics. IS - 10 JF - The Journal of Chemical Physics EP - 4851 TI - Hard sphere perturbation theory for fluids with soft-repulsive-core potentials PB - AIP VL - 120 SP - 4844 KW - hard KW - perturbation KW - perturbation-theory KW - repulsive KW - sphere KW - statmech KW - theory AU - Amotz, Dor AU - Stell, George PY - 2004/// UR - http://dx.doi.org/10.1063/1.1647520 ER -