The probability density functions (PDFs) of the local measure of pressure as a function of the sampling volume are computed for a model Lennard-Jones (LJ) fluid using the Method of Planes (MOP) and Volume Averaging (VA) techniques. This builds on the study of Heyes, Dini, and Smith [J. Chem. Phys. 145, 104504 (2016)] which only considered the VA method for larger subvolumes. The focus here is t...

For infinite (bulk) quantum fluids of particles interacting via pairwise sufficiently smooth interactions, the Wigner-Kirkwood formalism provides a semiclassical expansion of the Boltzmann density in configuration space in even powers of the thermal de Broglie wavelength λ. This result permits one to generate an analogous λ-expansion for the bulk free energy and many-body densities. The present...

The generalized Born (GB) model of continuum electrostatics is an analytic approximation to the Poisson equation useful for predicting the electrostatic component of the solvation free energy for solutes ranging in size from small organic molecules to large macromolecular complexes. This work presents a new continuum electrostatics model based on Kirkwood's analytic result for the electrostatic...

Using the recent experimental data for liquid aluminum, copper, lead, tin, gallium and bismuth, the effective interatomic potential has been calculated by inverting the Week-Chandler-Anderson (WCA) perturbation theory.Also, first and second derivatives of interatomic potential y(r), along with different correlation functions as g(r), c(r), have been calculated for the mentioned liquid metals. W...

Disaster Management and current approaches in this field in one hand only has focused to physicalvulnerabilities and in the other hand has included consequential action to reduce vulnerability and improve physicalpreparation as well as resistance institutional insignificant during the disaster. Therefore, these approaches usually haveignored the capabilities and capacities of residents to reduc...

Robert (“Bob”) Zwanzig died on May 15 this year at the age of 86. He had been a member of the National Academy of Sciences since 1972. He is survived by Frances, his wife of 60 years, a daughter, Elizabeth Bennett, and a son, Carl. Frances writes that Bob “was a baker of bread and of made-from-scratch pizza, a maker of dry martinis and hearty soups, an ice dancer, and a walker along the Chesape...

Recently, underscreening in concentrated electrolytes was discovered experiments and confirmed simulations theory. It found that the correlation length of charge-charge correlations, λs, satisfies scaling relation λs/λD∼(a/λD)n, where λD is Debye screening a ionic diameter. However, different values n were studies. In this work we solve puzzle within mesocopic theory yielded = 3 agreement with ...