In this paper, two finite difference numerical schemes are proposed and analyzed for the droplet liquid film model with a singular Lennard--Jones energy potential involved. Both first second or...

J. Chem. Theory Comput. 2014, 10 (11), 5113−5124. DOI:10.1021/ct500569b In our paper we did not properly acknowledge the contribution by Head-Gordon and co-workers (ref 41 of our manuscript). These authors used a similar modification of the mixing rules for protein−water interactions, although the correction was applied on a per-atom basis to both the characteristic distance (sigma) and energy ...

In this paper, a theoretical description of the free energies and correlation functions of hard-sphere (HS) liquid and solid phases is developed using fundamental measure density-functional theory. Within the framework of Weeks-Chandler-Andersen perturbation theory, free energies of liquid and solid phases with many interaction potentials can be obtained from these characteristics of the HS sys...

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...

Using molecular dynamics simulation, we have calculated the pressure dependence of the diffusion coefficient in a binary Lennard-Jones glass. We observe four temperature regimes. The apparent activation volume drops from high values in the hot liquid to a plateau value. Near the critical temperature of the mode coupling theory it rises steeply, but in the glassy state we find again small values...

This paper studies the effects of temperature and aperture size on the nanojet ejection process by means of molecular dynamics simulation using the Lennard-Jones potential. According to the analysis, it can be seen that the spurting atoms from the nanojet aperture are more evenly distributed as the temperature is increased. However, as the temperature lowers, the atoms easily concentrate on the...

Abstract We study the transition pathways of a Lennard-Jones cluster of seven particles in three dimensions. Low lying saddle points of the LJ cluster, which can be reached directly from a minimum without passing through another minimum, are identified without any presumption of their characteristics, nor of the product states they lead to. The probabilities are computed for paths going from a ...

A method for extracting force constants FCs from first principles is introduced. In principle, provided that forces are accurate enough, it can extract harmonic as well as anharmonic FCs up to any neighbor shell. Symmetries of the FCs as well as those of the lattice are used to reduce the number of parameters to be calculated. The results are illustrated for the case of the Lennard-Jones potent...

In this work, we prove the existence and uniqueness of a quasi-stationary distribution for hypoelliptic Hamiltonian dynamics system N particles in $${\mathbb {R}}^d$$ interacting with Lennard-Jones type potentials or repulsive Coulomb potentials.