Related papers: Optimized utilization of COMB3 reactive potentials…
Understanding electron energy dynamics in low-temperature plasmas such as capacitively coupled plasmas (CCPs), including energy absorption, conversion, transport, and dissipation, is essential for interpreting discharge physics and process…
The mechanisms of physical and chemical interactions of low temperature plasmas with surfaces can be fruitfully explored using molecular dynamics (MD) simulations. MD simulations follow the detailed motion of sets of interacting atoms…
We present design and implementation of a novel neural network potential (NNP) and its combination with an electrostatic embedding scheme, commonly used within the context of hybrid quantum-mechanical/molecular-mechanical (QM/MM)…
Effective interactions between charged particles dispersed in an electrolyte are most commonly modeled using the Derjaguin-Landau-Verwey-Overbeek (DLVO) potential, where the ions in the suspension are coarse-grained out at mean-field level.…
Massively-parallel molecular dynamics simulation is applied to systems containing electrolytes, vapour-liquid interfaces, and biomolecules in contact with water-oil interfaces. Novel molecular models of alkali halide salts are presented and…
Machine learning interatomic potentials (MLIPs) are routinely used to model diverse atomistic phenomena, yet parameterizing them to accurately capture solid-state phase transformations remains difficult. We present error metrics and…
Multiphase flows frequently occur in many important engineering and scientific applications, but modeling of such flows is a rather challenging task due to complex interfacial dynamics between different phases, let alone if the flow is…
Cesium based halide perovskites, such as CsPbI3 and CsSnI3, have emerged as exceptional candidates for next generation photovoltaic and optoelectronic technologies, but their practical application is limited by temperature dependent phase…
Constant potential methods (CPM) enable computationally efficient simulations of the solid-liquid interface at conducting electrodes in molecular dynamics (MD). They have been successfully used, for example, to realistically model the…
In the research of condensed matter, atomistic dynamic simulations play a crucial role, particularly in revealing dynamic processes, phase transitions and thermodynamic statistics macroscopic physical properties in systems such as solids…
Molecular dynamics (MD) simulation based on Langevin equation has been widely used in the study of structural, thermal properties of matters in difference phases. Normally, the atomic dynamics are described by classical equations of motion…
Nonadiabatic molecular dynamics (NAMD) is widely used to describe hot electron relaxation and nonradiative recombination processes, but high computational costs limit its application to large supercells. Here, we implement a nonadiabatic…
A survey on the dynamical and thermodynamical properties of plasmas with strong Coulomb interactions in the quasi-classical density-temperature region is given. First the basic theoretical concepts describing nonideality are discussed. The…
We analyze strong correlation effects and topological properties of interacting fermions with a Falicov-Kimball type interaction in circularly shaken hexagonal optical lattices, which can be effectively described by the…
A new Langevin-Verlet thermostat that preserves the fluctuation-dissipation relationship for discrete time steps, is applied to molecular modeling and tested against several popular suites (AMBER, GROMACS, LAMMPS) using a small molecule as…
We implement a rare-event sampling scheme for quantifying the rate of thermally-activated nonadiabatic transitions in the condensed phase. Our QM/MM methodology uses the recently developed INAQS package to interface between an elementary…
We use an optimal control protocol to cool one mode of the center of mass motion of an optically levitated nanoparticle. The feedback technique relies on exerting a Coulomb force on a charged particle with a pair of electrodes and follows…
We investigate quantum thermal state preparation algorithms based on system-bath interactions and uncover a surprising phenomenon in the weak-coupling regime. We rigorously prove that, if the system-bath interaction is engineered so that…
We report a computer simulation study of a model gel-former obtained by modifying the three-body interactions of the Stillinger-Weber potential for silicon. This modification reduces the average coordination number and consequently shifts…
Accurate, yet computationally efficient energy functions are essential for state-of-the art molecular dynamics (MD) studies of condensed phase systems. Here, a generic workflow based on a combination of machine learning-based and empirical…