相关论文: Determination of Forces from a Potential in Molecu…
The pervasive phenomenon of friction has been studied at the nanoscale by controlled manipulation of single atoms and molecules, which permitted a precise determination of the static friction force necessary to initiate motion. However,…
The dynamics of dissipative soft-sphere gases obeys Newton's equation of motion which are commonly solved numerically by (force-based) Molecular Dynamics schemes. With the assumption of instantaneous, pairwise collisions, the simulation can…
We provided a concise and self-contained introduction to molecular dynamics (MD) simulation, which involves a body of fundamentals needed for all MD users. The associated computer code, simulating a gas of classical particles interacting…
Two-state systems may exhibit mechanical forces of purely quantum origin that have no counterpart in classical physics. We show that the such forces must exist in molecular magnets due to quantum tunneling between classically degenerate…
In a molecule subjected to no external fields, motion of nuclei is governed by a function V of nuclear coordinates. This function (potential energy) is a sum of two terms: Coulomb repulsion between nuclei and the electronic effective…
Proteins have been empirically linked to memory. If memory relates to protein structure, then each conformation would_functionally_ code only one bit, making it difficult to explain large memories. Nor is there a simple way to relate memory…
The static friction between crystalline surfaces separated by a molecularly thin layer of adsorbed molecules is calculated using molecular dynamics simulations. These molecules naturally lead to a finite static friction that is consistent…
The force can be defined from the linear momentum in the gravitational field and electromagnetic field. But this definition can not cover the gradient of energy. In the paper, the force will be defined from the energy and torque in a new…
Due to its non-crystalline nature, the glassy state has remained one the most exciting scientific challenges. To study such materials, Molecular Dynamics (MD) simulations have been extensively used because they provide a direct view into…
In the energy-momentum density expressions for a relativistic perfect fluid with a bulk motion, one comes across a couple of pressure-dependent terms, which though well known, are to an extent, lacking in their conceptual basis and the…
The use of energy functionals based on density as the basic variable is advocated for ab initio molecular dynamics. It is demonstrated that the constraint of positivity of density can be incorporated easily by using square root density for…
Methodologies for creating reactive potential energy surfaces from molecular mechanics force-fields are becoming increasingly popular. To date, molecular mechanics force-fields use harmonic expressions to treat bonding stretches, which is a…
We consider an elastic-plastic medium whose motion equations are isomorphic to Maxwell's equations. Electrical charges are modeled by pressure centers of the medium. The electric interaction is shown to be concerned with the conservation…
The classical theory of electrodynamics is built upon Maxwell's equations and the concepts of electromagnetic (EM) field, force, energy, and momentum, which are intimately tied together by Poynting's theorem and by the Lorentz force law.…
During a crossover via a switching mechanism from one 2-body potential to another as might be applied in modeling (chemical) reactions in the vicinity of bond formation, energy violations would occur due to finite step size which determines…
At electromagnetic interactions of particles there arises defect of masses, i.e. the energy is liberated since the particles of the different charges are attracted. It is shown that this change of the effective mass of a particle in the…
Biological units such as macromolecules, organelles, and cells are directed to a proper location under gradients of relevant chemicals. By considering a macroscopic element that has binding sites for a chemical adsorption reaction to occur…
While the electromagnetic force is microscopically simply the Lorentz force, its macroscopic form is more complicated, and given by expressions such as the Maxwell stress tensor and the Kelvin force. Their derivation is fairly opaque, at…
The force distribution of a tagged atom in a Lennard-Jones fluid in the canonical ensemble is studied with a focus on its dependence on inherent physical parameters: number density ($n$) and temperature ($T$). Utilising structural…
Molecular modeling is an important topic in drug discovery. Decades of research have led to the development of high quality scalable molecular force fields. In this paper, we show that neural networks can be used to train a universal…