Related papers: An optimized molecular model for ammonia
The physical behavior of glass-forming liquids presents complex features of both dynamic and thermodynamic nature. Some studies indicate the presence of thermodynamic anomalies and of crossovers in the dynamic properties, but their origin…
We run numerical simulations of molecular clouds (MCs), adopting properties similar to those found in the Central Molecular Zone (CMZ) of the Milky Way. For this, we employ the moving mesh code Arepo and perform simulations which account…
In order to increase the efficiency of the computer simulation of biological molecules, it is very common to impose holonomic constraints on the fastest degrees of freedom; normally bond lengths, but also possibly bond angles. However, as…
We present a model aimed to reproduce the observed spectral energy distribution (SED) as well as the ammonia line emission of the G31.41+0.31 hot core. The core is modeled as an infalling envelope onto a massive star that is undergoing an…
Parametrizing energy functions for ionic systems can be challenging. Here, the total energy function for an eutectic system consisting of water, SCN$^-$, K$^+$ and acetamide is improved vis-a-vis experimentally measured properties. Given…
Machine learning-based models to predict product state distributions from a distribution of reactant conditions for atom-diatom collisions are presented and quantitatively tested. The models are based on function-, kernel- and grid-based…
This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous solvated alkali metal cations and halide anions and their ion…
We review the available experimental information on the thermodynamic properties of supercooled ordinary and heavy water and demonstrate the possibility of modeling these thermodynamic properties on a theoretical basis. We show that by…
Metal additive manufacturing via laser-based powder bed fusion (PBF-LB/M) faces performance-critical challenges due to complex melt pool and vapor dynamics, often oversimplified by computational models that neglect crucial aspects, such as…
Results of a systematic investigation of the vapour-liquid equilibria (VLE) of 30 individual two-centre Lennard-Jones plus pointquadrupole model fluids (2CLJQ) are reported over a range of reduced quadrupolar momentum $0 \le Q^{*2} \le 4$…
We analyse an energy minimisation problem recently proposed for modelling smectic-A liquid crystals. The optimality conditions give a coupled nonlinear system of partial differential equations, with a second-order equation for the…
The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yields transferable and linear-scaling predictions is to…
The crucial problem for better understanding the nature of glass transition and related relaxation phenomena is to find proper interrelations between molecular dynamics and thermodynamics of viscous systems. To gain this aim the recently…
The Lennard-Jones (LJ) potential is a cornerstone of Molecular Dynamics (MD) simulations and among the most widely used computational kernels in science. The potential models atomistic attraction and repulsion with century old prescribed…
Ring polymer molecular dynamics (RPMD) is used to directly simulate the dynamics of an excess electron in a supercritical fluid over a broad range of densities. The accuracy of the RPMD model is tested against numerically exact path…
Modeling plasmas in terms of atoms or ions is theoretically appealing for several reasons. When it is relevant, the notion of atom or ion in a plasma provides us with an interpretation scheme of the plasma's microscopic structure. From the…
Lennard-Jones (LJ) fluids serve as an important theoretical framework for understanding molecular interactions. Binary LJ fluids, where two distinct species of particles interact based on the LJ potential, exhibit rich phase behavior and…
Accuracy of molecular dynamics simulations depends crucially on the interatomic potential used to generate forces. The gold standard would be first-principles quantum mechanics (QM) calculations, but these become prohibitively expensive at…
Protein conformational stability and function depend on non-covalent interactions that are strongly influenced by the surrounding environment. To explore protein properties, amino acids are often utilized as model systems. In this study, we…
We present a new set of solar metallicity atmosphere and evolutionary models for very cool brown dwarfs and self-luminous giant exoplanets, which we term ATMO 2020. Atmosphere models are generated with our state-of-the-art 1D…