相关论文: A Bell-Evans-Polanyi principle for molecular dynam…

We consider complex dynamical systems showing metastable behavior but no local separation of fast and slow time scales. The article raises the question of whether such systems exhibit a low-dimensional manifold supporting its effective…

This work focuses on the response to an external field of a Brownian particle submerged in an Ohmic quantum thermal bath. The field only affects the dynamics of the central particle without affecting the thermal reservoir. The thermodynamic…

The internal dynamics of macro-molecular systems is characterized by widely separated time scales, ranging from fraction of ps to ns. In ordinary molecular dynamics simulations, the elementary time step dt used to integrate the equation of…

Dynamics of molecular motors that move along linear lattices and interact with them via reversible destruction of specific lattice bonds is investigated theoretically by analyzing exactly solvable discrete-state ``burnt-bridge'' models.…

Perhaps because of the popularity that trajectory-based methodologies have always had in Chemistry and the important role they have played, Bohmian mechanics has been increasingly accepted within this community, particularly in those areas…

Many biological processes are supported by special molecules, called motor proteins or molecular motors, that transport cellular cargoes along linear protein filaments and can reversibly associate to their tracks. Stimulated by these…

We introduce a new method to accurately and efficiently estimate the effective dynamics of collective variables in molecular simulations. Such reduced dynamics play an essential role in the study of a broad class of processes, ranging from…

In this study, we describe a procedure of topology optimization in the framework of the linear Boltzmann equation, implemented using a reference Monte-Carlo particle transport code. This procedure can design complex structures that optimize…

For scalar reaction-diffusion in one space dimension, it is known for a long time that fronts move with an exponentially small speed for potentials with several distinct mini- mizers. The purpose of this paper is to provide a similar result…

Transport of molecular motors, stimulated by interactions with specific links between consecutive binding sites (called ``bridges''), is investigated theoretically by analyzing discrete-state stochastic ``burnt-bridge'' models. When an…

Quantum tunneling is considered from the point of view of local realism. It is concluded that a quantum object tunneling through a potential barrier cannot be interpreted as a point-like particle because such an interpretation generates a…

We consider partially observable Markov decision processes (POMDPs) with a set of target states and positive integer costs associated with every transition. The traditional optimization objective (stochastic shortest path) asks to minimize…

In order to treat low-energy heavy-ion reactions, we make an extension of quantum molecular dynamics method. A phenomenological Pauli potential is introduced into effective interactions to approximate the nature of the Fermion many-body…

A central goal of thermodynamics is to identify optimal processes during which the least amount of energy is dissipated into the environment. Generally, even for simple systems, such as the parametric harmonic oscillator, optimal control…

The method of molecular dynamics is used to study behavior of a ultracold non-ideal ion-electron Be plasma in a uniform magnetic field. Our simulations yield an estimate for the rate of electron-ion collisions which is…

The non-Markovian nature of polymer motions is accounted for in folding kinetics, using frequency-dependent friction. Folding, like many other problems in the physics of disordered systems, involves barrier crossing on a correlated energy…

A number of optimization algorithms have been inspired by the physics of Newtonian motion. Here, we ask the question: do algorithms themselves obey some ``natural laws of motion,'' and can they be derived by an application of these laws? We…

Optical micro-manipulation techniques has evolved into powerful tools to efficiently steer the motion of microscopical particles on periodic and quasi-periodic potentials, driven by the external electromagnetic field. Here, the dynamics of…

A dynamical system, called a binary closed chain of contours, is studied. The dynamica system belongs to the class of Buslaev networks. The system contains $N$ {\it contours.} There two cells and a particle in each contour. There two…

We show how the dynamically nonlocal formulation of classical nuclear motion in the presence of quantal electronic transitions presented many years ago by Pechukas can be localized in time using time dependent perturbation theory to give an…