TY - JOUR
T1 - Partial molar properties from single molecular dynamics simulations
AU - Vlugt, Thijs J.H.
PY - 2022
Y1 - 2022
N2 - In this manuscript, we show how to compute partial molar properties (e.g. partial molar volumes, energies, and enthalpies) of fluid mixtures from single Molecular Dynamics simulations in the microcanonical or canonical ensemble, using only relatively simple post-processing of trajectories. The method uses least squares linear regression of local fluctuations of particle numbers and energies in combination with the Small System Method, and is in principle valid for any number of components and for any type of intermolecular interactions. For multicomponent systems, only a single simulation is needed for a given composition of the mixture. Simulations of a binary WCA mixture are used to illustrate the method, and to investigate the effect of system size.
AB - In this manuscript, we show how to compute partial molar properties (e.g. partial molar volumes, energies, and enthalpies) of fluid mixtures from single Molecular Dynamics simulations in the microcanonical or canonical ensemble, using only relatively simple post-processing of trajectories. The method uses least squares linear regression of local fluctuations of particle numbers and energies in combination with the Small System Method, and is in principle valid for any number of components and for any type of intermolecular interactions. For multicomponent systems, only a single simulation is needed for a given composition of the mixture. Simulations of a binary WCA mixture are used to illustrate the method, and to investigate the effect of system size.
KW - molecular dynamics
KW - Partial molar properties
KW - small system method
UR - http://www.scopus.com/inward/record.url?scp=85139115770&partnerID=8YFLogxK
U2 - 10.1080/08927022.2022.2126509
DO - 10.1080/08927022.2022.2126509
M3 - Article
AN - SCOPUS:85139115770
SN - 0892-7022
VL - 49 (2023)
SP - 109
EP - 116
JO - Molecular Simulation
JF - Molecular Simulation
IS - 1
ER -