相关论文: Determination of Forces from a Potential in Molecu…

The mechanisms of physical and chemical interactions of low temperature plasmas with surfaces can be fruitfully explored using molecular dynamics (MD) simulations. MD simulations follow the detailed motion of sets of interacting atoms…

Atomic forces are calculated for first-row monohydrides and carbon monoxide within electronic quantum Monte Carlo (QMC). Accurate and efficient forces are achieved by using an improved method for moving variational parameters in variational…

We consider mechanically generated molecular braids composed of two molecules where long range interactions between them can be considered to be very weak. We describe a model that takes account of the thermal fluctuations of the braid,…

By describing the dynamical evolution of a test charged particle in the presence of an electromagnetic field as a succession of infinitesimal Lorentz boosts and rotations it is possible to obtain the Lorentz Force of Electrodynamics. A…

The control and observation of reactants forming a chemical bond at the single-molecule level is a longstanding challenge in quantum physics and chemistry. Using a single CO molecule adsorbed at the apex of an atomic force microscope tip…

. The inertia property of matter is discussed in terms of a type of induction law related to the extended charged particle's own vector potential. Our approach is based on the Lagrangian formalism of canonical momentum writing Newton's…

Invoking Maxwell's classical equations in conjunction with expressions for the electromagnetic (EM) energy, momentum, force, and torque, we use a few simple examples to demonstrate the nature of the EM angular momentum. The energy and the…

We study equilibrium properties of polymer films and droplets on a solid substrate employing particle-based simulation techniques (Molecular Dynamics) and a continuum description. Parameter-passing techniques are explored that facilitate a…

We derive the Lorentz self force for an arbitrarily moving charged particle via averaging the retarded fields. The derivation is simple and at the same time pedagogically accessible. We obtain the radiation reaction for a charged particle…

Molecular Dynamic (MD) approach is applied to study the converging cylindrical shock waves in a dense Lennard-Jones (LJ) fluid. MD method is based on tracking of the atom motions and hence it has an fundamental advantages over hydrodynamic…

Molecular Dynamics studies of chemical processes in solution are of great value in a wide spectrum of applications, which range from nano-technology to pharmaceutical chemistry. However, these calculations are affected by severe finite-size…

In Born-Oppenheimer molecular dynamics (BOMD) simulations based on density functional theory (DFT), the potential energy and the interatomic forces are calculated from an electronic ground state density that is determined by an iterative…

The ponderomotive force is derived for a relativistic charged particle entering an electromagnetic standing wave with a general three-dimensional field distribution and a nonrelativistic intensity, using a perturbation expansion method. It…

We study the quantization of a model proposed by Newton to explain centripetal force namely, that of a particle moving on a regular polygon. The exact eigenvalues and eigenfunctions are obtained. The quantum mechanics of a particle moving…

Adaptive resolution molecular dynamics (MD) schemes allow for changing the number of degrees of freedom on the fly and preserve the free exchange of particles between regions of different resolution. There are two main alternatives on how…

Molecular dynamics simulations provide a mechanistic description of molecules by relying on empirical potentials. The quality and transferability of such potentials can be improved leveraging data-driven models derived with machine learning…

Dynamics of molecular motor dimers, consisting of rigidly bound particles that move along two parallel lattices and interact with underlying molecular tracks, is investigated theoretically by analyzing discrete-state stochastic…

In ZM theory the direction of time has a non-zero projection onto space and this projection corresponds to the local velocity relative to the observer. Classical trajectories can be obtained by following the local direction of time. The…

In a series of essays, beginning with this article, we are going to develop a new formulation of micro-phenomena based on the principles of reality and causality. The new theory provides with us a new depiction of micro-phenomena assuming…

We derive the gas dynamics equations considering changes of velocity distribution function on the scale of a molecule free path. We define the molecule velocity distribution function in a specific form so that only molecule velocities after…