Related papers: Argon force field revisited: a molecular dynamic s…
We show that the (3+1)-dimensional gauged non-linear sigma model minimally coupled to a U(1) gauge field possesses analytic solutions representing gauged solitons at finite Baryon density whose electromagnetic field is a Force Free Plasma.…
We present polynomial force reconstruction from experimental intermodulation atomic force microscopy (ImAFM) data. We study the tip-surface force during a slow surface approach and compare the results with amplitude-dependence force…
The accuracy of atomistic simulations depends on the precision of force fields. Traditional numerical methods often struggle to optimize the empirical force field parameters for reproducing target properties. Recent approaches rely on…
We study the dynamics of particles in a multi-component 2d Lennard-Jones (LJ) fluid in the limiting case where {\it all the particles are different} (APD). The equilibrium properties of this APD system were studied in our earlier work…
In this paper we compare different force fields that are widely used (Gromacs, Charmm-22/x-Plor, Charmm-27, Amber-1999, OPLS-AA) in biophysical simulations containing aqueous NaCl. We show that the uncertainties of the microscopic…
Room temperature simulations of graphene have been performed as a function of the mechanical tension of the layer. Finite-size effects are accurately reproduced by an acoustic dispersion law for the out-of-plane vibrations that, in the…
As a first step towards a realistic phenomenological description of vector and axial-vector mesons in nuclear matter, we calculate the spectral functions of the $\rho$ and the $a_1$ meson in a chiral baryon-meson model as a low-energy…
Molecular dynamics results for the dynamic Prigogine-Defay ratio are presented for two glass-forming liquids, thus evaluating the experimentally relevant quantity for testing whether metastable-equilibrium liquid dynamics to a good…
The liquid argon ionization current in a sampling calorimeter cell can be analyzed to determine the energy of detected particles. In practice, experimental artifacts such as pileup and electronic noise make the inference of energy from…
We present an optimized implementation of the recently proposed symmetric gradient domain machine learning (sGDML) model. The sGDML model is able to faithfully reproduce global potential energy surfaces (PES) for molecules with a few dozen…
Atomic force microscopy (AFM) enables high-resolution imaging and quantitative force measurement, which is critical for understanding nanoscale mechanical, chemical, and biological interactions. In dynamic AFM modes, however, interaction…
We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum…
We present a numerical simulation study of a simple monatomic Lennard-Jones liquid under shear flow, as a function of both temperature and shear rate. By investigating different observables we find that i) It exists a line in the…
Biomolecular thermodynamics and spectroscopy depend on relative conformer energies, local curvatures, and collective dipole fluctuations on the potential-energy surface. Conventional molecular mechanics force fields enable large-scale…
A simple gauged linear sigma model with several parameters to take the symmetry breaking and the mass differences between the vector meson and the axial vector meson into account is considered here as a possibly useful template for the role…
The concept of molecular mechanics force field has been widely accepted nowadays for studying various processes in biomolecular systems. In this paper, we suggest a modification for the standard CHARMM force field that permits simulations…
Using $\varepsilon$ expansion technique proposed in \cite{Nishida:2006br} we derive an effective Lagrangian (Ginzburg-Landau-like functional) of the degenerate unitary Fermi gas to the next-to-leading (NLO) order in $\varepsilon.$ It is…
Molecules at the air-water interface often form inhomogeneous layers in which domains of different densities are separated by sharp interfaces. Complex interfacial pattern formation may occur through the competition of short- and long-range…
As part of an extensive study of the physical properties of active galactic nuclei (AGN) we report high spatial resolution near-IR integral-field spectroscopy of the narrow-line region (NLR) and coronal-line region (CLR) of seven Seyfert…
Lyman-$\alpha$(Ly$\alpha$) forest in the spectra of distant quasars encodes the information of the underlying cosmic density field at smallest scales. The modelling of the upcoming large and high-fidelity forest data using cosmological…