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In the present work we study how the number of simulated customers (occupancy) af-fects social distance in an ideal supermarket, considering realistic typical dimensions and processing times (product selection and checko...

Molecular Dynamics (MD) simulations can help to utimingnderstand an immense number of phenomena at the nano and microscale. They often require the exploration of large parameter space, and a possible parallelization str...

Abstract The direct simulation Monte Carlo (or DSMC) method has, in recent years, become widely used in engineering and scientific studies of gas flows that involve low densities or very small physical dimensions. This m...

We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-metal--amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite-temperature density-functional theory of the o...

A molecular dynamics simulation method which can generate configurations belonging to the canonical (T, V, N) ensemble or the constant temperature constant pressure (T, P, N) ensemble, is proposed. The physical system of...

In the molecular dynamics simulation method for fluids, the equations of motion for a collection of particles in a fixed volume are solved numerically. The energy, volume, and number of particles are constant for a parti...

Adequate initial configurations for molecular dynamics simulations consist of arrangements of molecules distributed in space in such a way to approximately represent the system's overall structure. In order that the simu...

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTUFF, a full periodic table force field for molecular mechanics and molecular dynamics simulationsA. K. Rappe, C. J. Casewit, K. S. Colwell, W. A. Goddard III, and W. M. SkiffCi...

This dissertation contributes to the theoretical and experimental foundation of disturbance rejection control in dynamic bipedal robots. Disturbances produced by model uncertainties and external disturbances are studied ...

An off-lattice automaton for modeling pedestrian dynamics is presented. Pedestrians are represented by disks with variable radius that evolve following predefined rules. The key feature of our approach is that although p...

"Data-driven simulation of pedestrian dynamics is an incipient and promising approach for building reliable microscopic pedestrian models. We propose a methodology based on generalized regression neural networks, which d...

"Data-driven simulation of pedestrian dynamics is an incipient and promising approach for building reliable microscopic pedestrian models. We propose a methodology based on generalized regression neural networks, which d...

"We revisit modulation instability in optical fibers, including all relevant effects, such as higher-order dispersion terms, self-steepening, and the Raman response. Our analysis allows us to calculate the spectral evolu...

"We propose an original, simple, and direct method for the simultaneous estimation of the selfsteepening parameter and the fractional Raman contribution in fiber optics. Our proposal is based on the dependence of the mod...

"In nonlinear dynamics, and to a lesser extent in other fields, a widely used measure of complexity is the Permutation Entropy. But there is still no known method to determine the accuracy of this measure. There has be...

"Modifying neural activity is a substantial goal in neuroscience that facilitates the understanding of brain functions and the development of medical therapies. Neurobiological models play an essential role, contributing...

"Molecular dynamics simulations of lipid bilayers in aqueous systems reveal how an applied electric field stabilizes the reorganization of the water–membrane interface into water-filled, membrane-spanning, conductive p...

"We investigate the switching kinetics of oxygen vacancy (Ov) diffusion in La(5/8-y)Pr(y) Ca(3/8)MnO(3)-Ag (LPCMO–Ag) memristive interfaces by performing experiments on the temperature dependence of the high resistan...

Computer simulations using Cellular Automata (CA) have been applied with considerable success in diferent scientific areas, such as chemistry, biochemistry, economy, physics, etc. In this work we use CA in order to speci...

In this paper we present a new mixed-variables symplectic tree code for planetesimal dynamics, which allows to use a very large number of particles in numerical simulations of planet disk interaction. Furthermore, we dis...

We present ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local-density approximation at each molecular-dyna...

We show that quantum-mechanical molecular-dynamics simulations in a finite-temperature local-density approximation based on the calculation of the electronic ground state and of the Hellmann-Feynman forces after each tim...

Abstract CHARMM ( C hemistry at HAR vard M acromolecular M echanics) is a highly flexible computer program which uses empirical energy functions to model macromolecular systems. The program can read or model build struct...

New protein parameters are reported for the all-atom empirical energy function in the CHARMM program. The parameter evaluation was based on a self-consistent approach designed to achieve a balance between the internal (b...