Related papers: Argon force field revisited: a molecular dynamic s…
Reactive molecular dynamics (MD) simulation is performed using a reactive force field (ReaxFF). To this end, we developed a new method to optimize the ReaxFF parameters based on a machine learning approach. This approach combines the…
A phase-space representation of nuclear interactions, which depends on the distance $\vec{r}$ and relative momentum $\vec{p}$ of the nucleons, is presented. A method is developed that permits to extract the interaction $V(\vec{r},\vec{p})$…
In the long wavelength domain, typically for wavelengths lambda > 100 angstroms, the laser fields are usually taken as independent of the spatial coordinate. However, at the gas-solid interface the electron density of the material and the…
We reexamine the low-energy potential for a macroscopic fifth force generated from the exchange of two axions. The shift-symmetry of the linear axion interactions leads to a potential falling off as $V(r) \sim 1/r^5$. We find that in the…
The evolution of the liquid-vapour interface of a Lennard-Jones fluid is examined with molecular dynamics simulations using the intrinsic sampling method. Results suggest, in agreement with capillary wave theory, clear damping of the…
We consider a phase-field model which describes the interactions between the blood flow and the thrombus. The latter is supposed to be a viscoelastic material. The potential describing the cohesive energy of the mixture is assumed to be of…
A quite straightforward approximation for the electrostatic interaction between two perfectly conducting surfaces suggests itself when the distance between them is much smaller than the characteristic lengths associated to their shapes.…
Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and materials science. However, the predictive power of these simulations is only as…
The first analytic topologically non-trivial solutions in the (3+1)-dimensional gauged non-linear sigma model representing multi-solitons at finite volume with manifest ordered structures generating their own electromagnetic field are…
In this thesis we study field theoretic viewpoints on certain fluid mechanical phenomena. In the Higgs mechanism, the weak gauge bosons acquire masses by interacting with a scalar field, leading to a vector boson mass matrix. On the other…
Parameters of a high frequency capacitive discharge in argon in axially symmetric chambers of different geometries are studied in experiments and by means of two-dimensional kinetic modeling by the Particle-in-Cell method. It is…
We show that a number of model liquids at fixed volume exhibit strong correlations between equilibrium fluctuations of the configurational parts of (instantaneous) pressure and energy. We present detailed results for thirteen systems,…
We examine the performance of several molecular simulation techniques aimed at evaluation of the surface tension through its thermodynamic definition. For all methods explored, the surface tension is calculated by approximating the change…
Geometric continuum models for fluid lipid membranes are considered using classical field theory, within a covariant variational approach. The approach is cast as a higher-derivative Lagrangian formulation of continuum classical field…
The hydrogen phase diagram has a number of unusual features which are generally well reproduced by density functional calculations. Unfortunately, these calculations fail to provide good physical insights into why those features occur. In…
Building on the discussion in PRA 93, 042510 (2016), we present a systematic derivation of gradient corrections to the kinetic-energy functional and the one-particle density, in particular for two-dimensional systems. We derive the leading…
Aqueous lithium chloride solutions up to very high concentrations were investigated in classical molecular dynamics simulations. Various force fields based on the 12-6 Lennard-Jones model, parametrized for non-polarizable water solvent…
We study fermions in two dimensions interacting via a long-ranged 1/r potential for small particle separations and a short-ranged 1/r^3 potential for larger separations in comparison to a length scale \xi. We compute the energy of the…
The thermodynamic driving force in the self-assembly of the secondary structure of a class of donor-acceptor oligorotaxanes is elucidated by means of molecular dynamics simulations of equilibrium isometric single-molecule force spectroscopy…
Two-dimensional (2D) pressure field estimation in molecular dynamics (MD) simulations has been done using three-dimensional (3D) pressure field calculations followed by averaging, which is computationally expensive due to 3D convolutions.…