In this work, molecular dynamics simulation is performed to study the density and surface tension of water for a range of temperatures from 300 to 600 K. The extended simple point charge interaction potential for water is used. The particle-particle particle-mesh method, which automatically includes untruncated long-range terms, is used for the Lennard-Jones and the Coulombic terms. The results...

C. S. Carver and E. Harmon-Jones have made an important contribution to the understanding of anger, its linkage to higher order dimensions of emotion, and potential neurobiological substrates. The authors believe, however, that their model and future research conducted to test it would be improved by a more precise explication and parsing of the primary constructs, a clearer articulation of the...

Loretta Jones, MA; Kenneth Wells, MD; Keith Norris, MD; Barbara Meade, MA; Paul Koegel, PhD This chapter provides an overview of Community-Partnered Participatory Research (CPPR) and introduces the articles in this special issue. CPPR is a model to engage community and academic partners equally in an initiative to benefit the community while contributing to science. This article reviews the his...

A nonequilibrium method for calculating the shear viscosity is presented. It reverses the cause-and-effect picture customarily used in nonequilibrium molecular dynamics: the effect, the momentum flux or stress, is imposed, whereas the cause, the velocity gradient or shear rate, is obtained from the simulation. It differs from other Norton-ensemble methods by the way in which the steady-state mo...

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...

A generic history-penalized metabasin escape algorithm that contains no predetermined parameters is presented in this work. The spatial location and volume of imposed penalty functions in the configurational space are determined in self-learning processes as the 3N-dimensional potential energy surface is sampled. The computational efficiency is demonstrated using a binary Lennard-Jones liquid s...

Free energies and correlation functions of liquid and solid hard-sphere (HS) mixtures are calculated using the fundamental measure density functional theory. Using the thermodynamic perturbation theory the free energies of solid and liquid Lennard-Jones (LJ) mixtures are obtained from correlation functions of HS systems within a single theoretical approach. The resulting azeotrope- and spindle-...

A new method, called chemical potential perturbation (CPP), has been developed to predict the chemical potential as a function of density in periodic molecular simulations. The CPP method applies a spatially varying external force field to the simulation, causing the density to depend upon position in the simulation cell. Following equilibration the homogeneous (uniform or bulk) chemical potent...

Slow structural relaxation ("aging") observed in many atomic, molecular, and polymeric glasses substantially alters their stress-strain relations and can produce a distinctive yield point. Using Monte Carlo simulation for a binary Lennard-Jones mixture, we have observed these phenomena and their cooling-rate dependences for the first time in an atomistic model system. We also observe that aging...

We apply conformal solution theory and extend to mixtures a recently derived equation of state for glass-forming liquids. The equation of state is based on the statistical properties of the multidimensional potential energy surface as a function of a macroscopic system’s degrees of freedom (energy landscape), and allows the calculation of an ideal glass transition locus, along which the configu...