TY - JOUR
T1 - Fluctuation simulations and the calculation of mechanical partial molar properties
AU - Debenedetti, Pablo G.
N1 - Funding Information:
All calculations were performed on a Cyber 205 machine at the John von Neumann Center for Scientific Computing at Princeton. Supercomputer time grants from the National Science Foundation (CBT-85 17739) and the John von Neumann Center hational Allocations Committee, and the financial support of the h-ational Science Foundation (grant CBT-86570 10) are gratefully acknowledged.
PY - 1989/1/1
Y1 - 1989/1/1
N2 - A method for the direct calculation of partial molar volumes, energies, and enthalpies in multicomponent mixtures in which all species have finite concentrations is presented. The approach, which is based on fluctuation theory, allows the simultaneous determination of the properties of all components in the mixture. The advantages and limitations of the method are illustrated through the (N, U, V) molecular dynamics calculation of the mechanical partial molar properties of two binary Lennard-Jones mixtures.
AB - A method for the direct calculation of partial molar volumes, energies, and enthalpies in multicomponent mixtures in which all species have finite concentrations is presented. The approach, which is based on fluctuation theory, allows the simultaneous determination of the properties of all components in the mixture. The advantages and limitations of the method are illustrated through the (N, U, V) molecular dynamics calculation of the mechanical partial molar properties of two binary Lennard-Jones mixtures.
KW - Partial molar properties
KW - fluctuations
KW - grand canonical ensemble
KW - molecular dynamics
UR - http://www.scopus.com/inward/record.url?scp=79960252230&partnerID=8YFLogxK
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U2 - 10.1080/08927028908032782
DO - 10.1080/08927028908032782
M3 - Article
AN - SCOPUS:79960252230
SN - 0892-7022
VL - 2
SP - 33
EP - 53
JO - Molecular Simulation
JF - Molecular Simulation
IS - 1-2
ER -