Related papers: New angles on standard force fields: towards a gen…
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…
Classical empirical force fields have dominated biomolecular simulation for over 50 years. Although widely used in drug discovery, crystal structure prediction, and biomolecular dynamics, they generally lack the accuracy and transferability…
Experiments in particle physics have hitherto failed to produce any significant evidence for the many explicit models of physics beyond the Standard Model (BSM) that had been proposed over the past decades. As a result, physicists have…
The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…
Phase-field methods offer a versatile computational framework for simulating large-scale morphological evolution. However, the applicability and predictability of phase-field models are inherently limited by their ad hoc nature, and there…
Knowledge of surface forces is the key to understanding a large number of processes in fields ranging from physics to material science and biology. The most common method to study surfaces is dynamic atomic force microscopy (AFM). Dynamic…
A force field is a critical component in molecular dynamics simulations for computational drug discovery. It must achieve high accuracy within the constraints of molecular mechanics' (MM) limited functional forms, which offers high…
Tapping mode atomic force microscopy is a standard technique for inspection and analysis at the nanometer scale. The understanding of the non-linear dynamics of the system due to the tip sample interaction is an important prerequisite for a…
Two benchmark problems for quantitative assessment of anisotropic curvature driving force in phase field method were developed and introduced. Both benchmarks contained an anisotropically shrinking grain in homogeneous matrix. The first…
Hybrid particle-field methods are computationally efficient approaches for modelling soft matter systems. So far applications of these methodologies have been limited to constant volume conditions. Here, we reformulate particle-field…
Traditional force fields commonly use a combination of bonded torsional terms and empirically scaled non-bonded interactions to capture 1-4 energies and forces of atoms separated by three bonds in a molecule. While this approach can yield…
We use molecular simulations to study the nonadhesive and adhesive atomic-scale contact of rough spheres with radii ranging from nanometers to micrometers over more than ten orders of magnitude in applied normal load. At the lowest loads,…
Atomistic molecular simulations are a powerful way to make quantitative predictions, but the accuracy of these predictions depends entirely on the quality of the forcefield employed. While experimental measurements of fundamental physical…
Two important parametrizations of momentum-dependent nucleonic fields, proposed for the simulations of central heavy-ion collisions, one by Gale et al. and the other by Welke et al., suffer from practical limitations. The first gives rise…
Coherency misfit stresses and their related anisotropies are known to influence the equilibrium shapes of precipitates. Additionally, mechanical properties of the alloys are also dependent on the shapes of the precipitates. Therefore, in…
In this article an anisotropic interaction model avoiding collisions is proposed. Starting point is a general isotropic interacting particle system, as used for swarming or follower-leader dynamics. An anisotropy is induced by rotation of…
The interface stresses at of the solid-melt interface are, in general, anisotropic. The anisotropy in the interfacial stress can be evaluated using molecular dynamics (MD) and phase field crystal (PFC) models. In this paper, we report our…
Global machine learning force fields (MLFFs), that have the capacity to capture collective many-atom interactions in molecular systems, currently only scale up to a few dozen atoms due a considerable growth of the model complexity with…
Rydberg atoms and beams of ultracold polar molecules have become highly useful experimental tools in recent years. There is therefore a need for accessible calculations of interaction potentials between such particles and nearby surfaces…
We discuss a new technique of studying magnetic fields in diffuse astrophysical media, e.g. interstellar and intergalactic gas/plasma. This technique is based on the angular momentum alignment of atoms and ions in their ground or metastable…