Related papers: New angles on standard force fields: towards a gen…
The molecular water structure at charged aqueous interfaces is shaped by interfacial electric fields, which can induce significant anisotropy in the molecular orientations extending over nanometer-scale distances. Despite great relevance,…
We undertake a quantitative comparison of multi-fragmentation reactions, as modeled by two different approaches: the Antisymmetrized Molecular Dynamics (AMD) and the momentum-dependent stochastic mean-field (SMF) model. Fragment observables…
Atomic Force Microscopy (AFM) combined with electrical modes provides a powerful contactless approach to characterize material electrical properties at the nanoscale. However, conventional electrostatic models often overlook dynamic charge…
The out-of-equilibrium mean-field dynamics of a model for wave-particle interaction is investigated. Such a model can be regarded as a general formulation for all those applications where the complex interplay between particles and fields…
We develop a nanoscale dynamical mean-field theory (nano-DMFT) to deal with strong Coulomb interaction effects in physical systems that are intermediate in size between atoms and bulk materials, taking into account the tunneling into nearby…
To make certain quantitative interpretations of spectra from NMR experiments carried out on heterogeneous samples, such as cells and tissues, we must be able to estimate the magnetic and electric fields experienced by the resonant nuclei of…
By adjusting the interface energy, curvature, and velocity, the anisotropy plays an important role in the interaction between interfacial processes and transport processes, determining the solidification structures. In this paper, through…
Atomic Force Microscopy (AFM) conventional static force curves and Force Feedback Microscopy (FFM) force curves acquired with the same cantilever at the solid/air and solid/liquid interfaces are here compared. The capability of the FFM to…
We introduce and explore an approach for constructing force fields for small molecules, which combines intuitive low body order empirical force field terms with the concepts of data driven statistical fits of recent machine learned…
The article proposes generalizations of the macroscopic model of plasma of scalar charged particles to the cases of inter-particle interaction with multiple scalar fields and negative effective masses of these particles. The model is based…
Considering well localized atom, the mean field theory (MFT) was applied to replace the operators by equivalent expectation values. The Rabi model was reduced to a fourth orders NDE describing atoms position. Solution by the harmonic…
Amplitude-modulation atomic force microscopy enables observation of fragile molecules at the nanometer scale. To shorten measurement times and capture dynamic molecules, increasing the frame rate is essential. Traditionally, maximum frame…
We present a general approach to the derivation of the effective anisotropy field which determines the dynamical behaviour of magnetic spins according to the Landau-Lifshitz-Gilbert equation. The approach is based on the gradient in…
In this paper, we present the ability of the Lattice Boltzmann (LB) equation, usually applied to simulate fluid flows, to simulate various shapes of crystals. Crystal growth is modeled with a phase-field model for a pure substance,…
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…
We present a new method of constraining the mass and velocity anisotropy profiles of galaxy clusters from kinematic data. The method is based on a model of the phase space density which allows the anisotropy to vary with radius between two…
We argue that the kosmotropes remain strongly hydrated in the vicinity of a hydrophobic surface, while the chaotropes lose their hydration shell and can become adsorbed to the interface. The mechanism of adsorption is still a subject of…
Accurate atomistic biomolecular simulations are vital for disease mechanism understanding, drug discovery, and biomaterial design, but existing simulation methods exhibit significant limitations. Classical force fields are efficient but…
We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…
Employing an attenuated oscillation method, the anisotropic interaction force between two vertically aligned dust particles located in the sheath of a complex plasma was measured experimentally based on a linear approximation to the…