Related papers: Molecular Dynamics for Low Temperature Plasma-Surf…
Chemical reactions can be surprisingly efficient at ultracold temperatures ( < 1mK) due to the wave nature of atoms and molecules. The study of reactions in the ultracold regime is a new research frontier enabled by cooling and trapping…
The structural and dynamic properties of silica melts under high pressure are studied using molecular dynamics (MD) computer simulation. The interactions between the ions are modeled by a pairwise-additive potential, the so-called CHIK…
The preparation of a quantum degenerate gas of heteronuclear molecules has been an outstanding challenge. We use path integral Quantum Monte Carlo simulations to understand the role of interactions and finite temperature effects in the…
Fundamental understanding of interatomic forces in molecules must emerge from quantum mechanics, yet widely used empirical force fields rely on simplified mechanistic approximations that often fail to capture the complexity of many-body…
Macroscopic simulations of dense plasmas rely on detailed microscopic information that can be computationally expensive and is difficult to verify experimentally. In this work, we delineate the accuracy boundary between microscale…
Path-integral molecular dynamics (PIMD) simulations have been carried out to study the influence of quantum dynamics of carbon atoms on the properties of a single graphene layer. Finite-temperature properties were analyzed in the range from…
Atoms at liquid metal surfaces are known to form layers parallel to the surface. We analyze the two-dimensional arrangement of atoms within such layers at the surface of liquid sodium, using ab initio molecular dynamics (MD) simulations…
The molecular simulations solve the equation of motion of molecular systems, making 3D shapes of molecules four-dimensional by adding the time coordinate. These methods have a great potential in drug discovery because they can realistically…
We discuss the Lattice Boltzmann-Particle Dynamics (LBPD) multiscale paradigm for the simulation of complex states of flowing matter at the interface between Physics, Chemistry and Biology. In particular, we describe current large-scale…
Three-parametric Lenard-Jones and Morse interatomic potentials are the simplest ones, which that can be used to obtain thermophysical properties of the liquid and solid substances. Upon adjusting the model parameters to real substance…
This paper presents the state of the art of kinetic modeling techniques for simulating plasma kinetic dynamics in magnetospheres. We describe the critical numerical techniques for enabling large-scale kinetic simulations of magnetospheres:…
We propose a physical mechanism for tuning the atom-atom interaction strength at ultra-low temperatures. In the presence of a dc electric field the interatomic potential is changed due to the effective dipole-dipole interaction between the…
Two-dimensional Molecular Dynamics simulations are used to model the free surface flow of spheres falling down an inclined chute. The interaction between the particles in our model is assumed to be subjected to the Hertzian contact force…
To exclude collisions leading to the overlap of finite-sized charged particles in molecular dynamics (MD) simulations in systems like complex (dusty) plasmas, we developed a scheme to generate a pair interaction force functionally depending…
Spontaneous structural rearrangements play a central role in the organization and function of complex biomolecular systems. In principle, physics-based computer simulations like Molecular Dynamics (MD) enable us to investigate these…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
Molecular dynamics simulations have been performed to understand true atomic resolution, which has been observed on the Si(111)-7$\times$7 surface by dynamic force microscopy in ultra high vacuum(UHV). Stable atomic-scale contrast is…
Conformational dynamics is crucial for ribonucleic acid (RNA) function. Techniques such as nuclear magnetic resonance, cryo-electron microscopy, small- and wide-angle X-ray scattering, chemical probing, single-molecule F\"orster resonance…
Tethered particle motion (TPM) --- the motion of a micro- or nanoparticle tethered to a substrate by a macromolecule --- is a system that has proven extremely useful for its ability to reveal physical features of the tether, because the…
This white paper, submitted for the Plasma 2020 Decadal Survey, concerns the physics of weakly collisional, high-beta plasmas -- plasmas in which the thermal pressure dominates over the magnetic pressure and in which the inter-particle…