相关论文: Determination of Forces from a Potential in Molecu…
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…
A macroscopic theory for the molecular or Casimir interaction of dielectric materials with arbitrarily shaped surfaces is developed. The interaction is generated by the quantum and thermal fluctuations of the electromagnetic field which…
Abraham forces are defined as electromagnetic forces on neutral objects caused by the presence of slow, time-dependent, homogeneous electromagnetic fields. Only a few experimental observations have been reported, and different formulations…
The equations of hydrodynamics including mass, linear momentum, angular momentum, and energy are derived by coarse-graining the microscopic equations of motion for systems consisting of rotary dumbbells driven by internal torques.
A new pairwise hybrid machine-learning/molecular mechanics (ML/MM) potential is introduced that is conceived for application to large, heterogeneous condensed-phase systems. The PhysNet ML method describes monomers and short-range dimer…
To identify an analytical relation between the properties of polymers and their's monomer a Metal-Molecule-Metal (MMM) junction has been presented as an interesting and widely used object of research in which the molecule is a polymer which…
Since molecular energy transformations are responsible for chemical reaction rates at the most fundamental level, chemical kinetics should provide some information about molecular energies. This is the premise and objective of this note. We…
From the energy-momentum tensors of the electromagnetic field and the mechanical energy-momentum, the equations of energy conservation and balance of electromagnetic and mechanical forces are obtained. The equation for the Abraham force in…
We report the first observation of mechanical momentum transferred to atoms and molecules upon application of crossed electric and magnetic fields. We identify this momentum as the microscopic analogue of the classical Abraham force.…
We present the construction of molecular force fields for small molecules (less than 25 atoms) using the recently developed symmetrized gradient-domain machine learning (sGDML) approach [Chmiela et al., Nat. Commun. 9, 3887 (2018); Sci.…
Event-driven molecular dynamics simulations are carried out on two rigid body systems which differ in the symmetry of their molecular mass distributions. First, simulations of methane in which the molecules interact via discontinuous…
Electromagnetic force and torque are typically derived from a stress tensor in conjunction with Maxwell's equations of classical electrodynamics. In some instances, the Principle of Least Action (built around a Lagrangian) can be used to…
Torque is ubiquitous in many molecular systems, including collisions, chemical reactions, vibrations, electronic excitations and especially rotor molecules. We present a straightforward theoretical method based on forces acting on atoms and…
A quantum mechanics representation based on position ($\vec{r}$), linear momentum($\vec{p}$) and energy($E$) eigenvalues is presented here. A set of equations, explicitly independent on wave function, was derived relating these observables.…
In this paper, we propose a two-level criteria to check the consistency of the definitions of continuum quantities in Molecular Dynamics. As examples, we follow the control- volume approach, derive the definitions of the tractions and…
Upper bounds are derived on the amount of magnetic energy that can be generated by dynamo action in collisional and collisionless plasmas with and without external forcing. A hierarchy of mathematical descriptions is considered for the…
Mesoscale phenomena -- involving a level of description between the finest atomistic scale and the macroscopic continuum -- can be studied by a variation on the usual atomistic-level molecular dynamics (MD) simulation technique. In…
This essay is an attempted to address, from a modern perspective, the motion of a particle. Quantum mechanically, motion consists of a series of localizations due to repeated interactions that, taken close to the limit of the continuum,…
A Molecular Dynamics (MD) parallel to the Control Volume (CV) formulation of fluid mechanics is developed by integrating the formulas of Irving and Kirkwood, J. Chem. Phys. 18, 817 (1950) over a finite cubic volume of molecular dimensions.…
Quantifying the outcomes of cells collisions is a crucial step in building the foundations of a kinetic theory of living matter. Here, we develop a mechanical theory of such collisions by first representing individual cells as extended…