Related papers: Multithermal-multibaric molecular simulations from…
We study thermodynamical formalism of a discrete nonautonomous dynamical system determined by a sequence of continuous self-maps of a compact metric space. Using the methods of Convex Analysis we get variational principles for pressure…
The MB-pol many-body potential has recently emerged as an accurate molecular model for water simulations from the gas to the condensed phase. In this study, the accuracy of MB-pol is systematically assessed across the three phases of water…
We study by computer simulation the nucleation of a supersaturated Lennard-Jones vapor into the liquid phase. The large free energy barriers to transition make the time scale of this process impossible to study by ordinary molecular…
We propose a model to study symmetric binary fluids, based in the mesoscopic molecular simulation technique known as multiparticle collision, where space and state variables are continuous while time is discrete. We include a repulsion rule…
Thermodynamic parameters such as temperature and pressure can be defined from the statistical behavior of a system. Therefore, thermal fluctuation is an inseparable characteristic of these parameters which eventually finds its way into…
Machine-learned interatomic potentials (MLIPs) show promise in accurately describing the physical properties of materials, but there is a need for a higher throughput method of validation. Here, we demonstrate using that MLIPs and molecular…
We present a new and improved method for simultaneous control of temperature and pressure in molecular dynamics simulations with periodic boundary conditions. The thermostat-barostat equations are build on our previously developed…
The dynamic properties of fluid, including density, surface tension, diffusivity and viscosity, are temperature-dependent and can significantly influence the flow dynamics of mesoscopic non-isothermal systems. To capture the correct…
We use direct numerical simulations to investigate the interaction between the temperature field of a fluid and the temperature of small particles suspended in the flow, employing both one and two-way thermal coupling, in a statistically…
Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50…
In this paper, we report on nontrivial results of our investigations of dynamic and thermodynamic moduli in search of invariants for viscous liquids in the density scaling regime by using selected supercooled van der Waals liquids as…
In this study some properties of the methanol-water mixture such as diffusivity, density, viscosity, and hydrogen bonding were calculated at different temperatures and atmospheric pressure using molecular dynamics simulations (MDS). The…
We developed a multiscale approach (MultiSCAAL) that integrates the potential of mean force (PMF) obtained from all-atomistic molecular dynamics simulations with a knowledge-based energy function for coarse-grained molecular simulations in…
From the Ising model and the Lennard-Jones fluid, to water and the iron-carbon system, phase diagrams are an indispensable tool to understand phase equilibria. In spite of the effort of the simulation community the calculation of a large…
We use three-dimensional hydrodynamic numerical simulations to study phase transformations occurring in a clumpy interstellar gas exposed to time-dependent volumetric heating. To mimic conditions in the Galactic interstellar medium, we take…
Using very long molecular dynamics simulation runs, temperature protocols spanning up to five orders of magnitude in time-scales are performed to investigate thermally activated structural relaxation in a model amorphous solid. The…
We simulate a series of model polymer composites, composed of linear polymer strands and spherical, monodisperse filler particles (FP). These molecular dynamics simulations implement a coarse-grained, bead-spring force field and we vary…
Obtaining a rigorous and reliable method for linking computer simulations of polymer blends and composites at different length scales of interest is a highly desirable goal in soft matter physics. In this paper a multiscale modeling…
Current methods to describe the thermodynamic behavior of many-particle systems are often based on perturbation theory with an unperturbed system consisting of free particles. Therefore, only a few methods are able to describe both strongly…
Dissipative particle dynamics (DPD) is a well-established mesoscale simulation method. However, there have been long-standing ambiguities regarding the dependence of its (purely repulsive) force field parameter on temperature as well as the…