Related papers: An optimized molecular model for ammonia
Enskog-Vlasov equation is currently the most sophisticated kinetic model for describing non-equilibrium evaporative flows. While it enables more efficient simulations than the molecular dynamics (MD) methods, its accuracy in reproducing the…
Recent work has shown that ions are strongly coupled in atmospheric pressure plasmas when the ionization fraction is sufficiently large, leading to a temperature increase from disorder-induced heating that is not accounted for in standard…
We use molecular dynamics simulations to study the evaporation of particle-laden droplets on a heated surface. The droplets are composed of a Lennard-Jones fluid containing rigid particles which are spherical sections of an atomic lattice,…
A procedure is presented to estimate the diffusion coefficient of a uniform patch of argon gas in a uniform background of helium gas. Molecular Dynamics (MD) simulations of the two gases interacting through the Lennard-Jones potential are…
First steps towards developing a new perturbation theory for molecular liquids are taken. By choosing a new form of splitting the site-site potential functions between molecules, we will get a set of atomic fluids as the reference system…
Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum…
We introduce a low Mach number model for moist atmospheric flows that accurately incorporates reversible moist processes in flows whose features of interest occur on advective rather than acoustic time scales. Total water is used as a…
We discuss the computational performance of the adaptive resolution technique in molecular simulation when it is compared with equivalent full coarse-grained and full atomistic simulations. We show that an estimate of its efficiency, within…
Exact calculation of electronic properties of molecules is a fundamental step for intelligent and rational compounds and materials design. The intrinsically graph-like and non-vectorial nature of molecular data generates a unique and…
Mass tensor molecular dynamics was first introduced by Bennett [J. Comput. Phys. 19, 267 (1975)] for efficient sampling of phase space through the use of generalized atomic masses. Here, we show how to apply this method to ab initio…
We introduce a machine learning model to predict atomization energies of a diverse set of organic molecules, based on nuclear charges and atomic positions only. The problem of solving the molecular Schr\"odinger equation is mapped onto a…
Molecular dynamics simulations of water, liquid beryllium fluoride and silica melt are used to study the accuracy with which the entropy of ionic and molecular liquids can be estimated from atom-atom radial distribution function data. All…
A novel mechanical approach is developed to explore by means of atom-scale simulation the concept of line tension at a solid-liquid-vapor contact line as well as its dependence on temperature, confinement, and solid/fluid interactions. More…
We present a benchmark designed to evaluate the predictive capabilities of universal machine learning interatomic potentials across systems of varying dimensionality. Specifically, our benchmark tests zero- (molecules, atomic clusters,…
We report extensive simulations of liquid supercooled states for a simple three-sites molecular model, introduced by Lewis and Wahnstr"om [L. J. Lewis and G. Wahnstr"om, Phys. Rev. E 50, 3865 (1994)] to mimic the behavior of…
We present a novel artificial diffusion method to circumvent the instabilities associated with the standard finite element approximation of convection-diffusion equations. Motivated by the micromorphic approach, we introduce an auxiliary…
We report the results of calculation of diffusion coefficients for Lennard-Jones liquids, based on the idea of time-scale invariance of relaxation processes in liquids. The results were compared with the molecular dynamics data for…
Quasicentroid molecular dynamics (QCMD) is a path-integral method for approximating nuclear quantum effects in dynamics simulations, which has given promising results for gas- and condensed-phase water. Here, by simulating the infrared…
Methods for model parameter estimation, uncertainty quantification and experimental design are summarized in this paper. They are based on the generalized least squares estimator and different approximations of its covariance matrix using…
In a world made of atoms, the computer simulation of molecular systems, such as proteins in water, plays an enormous role in science. Software packages that perform these computations have been developed for decades. In molecular…