Related papers: Determination of Forces from a Potential in Molecu…
We relate the breakdown of equations of states for the mechanical pressure of generic dry active systems to the lack of momentum conservation in such systems. We show how sources and sinks of momentum arise generically close to confining…
Mesons as bound states of quark and anti-quark in the framework of a relativistic potential model are studied. Interaction of constituents in bound state is described by the Lorentz-scalar QCD inspired funnel-type potential with the…
We study theoretically and by means of molecular dynamics (MD) simulations the generation of mechanical force by grafted polyelectrolytes in an external electric field, which favors its adsorption on the grafting plane. The force arises in…
Predicting the adsorption affinity of a small molecule to a target surface is of importance to a range of fields, from catalysis to drug delivery and human safety, but a complex task to perform computationally when taking into account the…
We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…
The kinematics of pre-Maxwell electrodynamics is examined and interpretations of these fields is found through an examination of the associated Lorentz force and the structure of the energy-momentum tensor.
The classical theory of electrodynamics is built upon Maxwell's equations and the concepts of electromagnetic field, force, energy and momentum, which are intimately tied together by Poynting's theorem and the Lorentz force law. Whereas…
We extend the phase field crystal model to accommodate exact atomic configurations and vacancies by requiring the order parameter to be non-negative. The resulting theory dictates the number of atoms and describes the motion of each of…
The Newtonian concept of force may be useful in some aspects of the dynamics of many-particle quantum systems such as fissioning nuclei. Following Ehrenfest's method, we show that the quantum kinetic force between parts of an extended…
The origin of electromagnetic momentum for general static charge-current distributions is examined. The electromagnetic momentum for static electromagnetic fields is derived by implementing conservation of momentum for the sum of mechanical…
When immersed into a fluid of active Brownian particles, passive bodies might start to undergo linear or angular directed motion depending on their shape. Here we exploit the divergence theorem to relate the forces responsible for this…
From the equilibrium condition $\delta S=0$ applied to an isolated thermodynamic system of electrically charged particles and the fundamental equation of thermodynamics ($dU = T dS-(\mathbf{f}\cdot d\mathbf{r})$) subject to a new procedure,…
Recent experiments indicate that electromagnetic hysteresis behavior can be exhibited at the molecular level.A MD simulation using 2-body potentials and switches to form and break bonds is implemented to determine whether chemical reaction…
Large-scale atomistic computer simulations of materials rely on interatomic potentials providing computationally efficient predictions of energy and Newtonian forces. Traditional potentials have served in this capacity for over three…
The article describes a new approach to obtaining the energy-momentum tensor of electromagnetic field in medium without the use of Maxwell's equations and Poynting theorem. The energy-momentum tensor has new qualities and consequences. Its…
Force fields developed with machine learning methods in tandem with quantum mechanics are beginning to find merit, given their (i) low cost, (ii) accuracy, and (iii) versatility. Recently, we proposed one such approach, wherein, the…
We consider the problem of how to determine the force laws in an amorphous system of interacting particles. Given the positions of the centers of mass of the constituent particles we propose a new algorithm to determine the inter-particle…
A general framework for performing event-driven simulations of systems with semi-flexible or rigid bodies interacting under impulsive torques and forces is outlined. Two different approaches are presented. In the first, the dynamics and…
The expression for the force on an ion in the presence of current can be derived from first principles without any assumption about its conservative character. However, energy functionals have been constructed that indicate that this force…
We report exact expressions for atomic forces in the diffusion Monte Carlo (DMC) method when using nonlocal pseudopotentials. We present approximate schemes for estimating these expressions in both mixed and pure DMC calculations, including…