Related papers: Simulational nanoengineering: Molecular dynamics i…
This study aims at finding a method for constructing molecular dynamics like models using the formalism of cellular automata for fast simulation of fluid dynamic systems (including compressible phenomena). In as much as the results…
Molecular dynamics simulations are used to simulate the thermal properties of a model fluid containing nanoparticles (nanofluid). By modelling transient absorption experiments, we show that they provide a reliable determination of…
A tutorial introduction to the technique of Molecular Dynamics (MD) is given, and some characteristic examples of applications are described. The purpose and scope of these simulations and the relation to other simulation methods is…
This paper describes simple modifications to a demonstration Stirling engine that allows one to make quantitative measurements of the Stirling cycle. First, we describe measurements of the $P$-$V$ diagram using an inexpensive pressure…
Much of our mechanistic understanding of the functions of biological macromolecules is based on static structural experiments, which can be modelled either as single structures or conformational ensembles. While these provide us with…
We investigate the flow of granular material in a rotating cylinder numerically using molecular dynamics in two dimensions. The particles are described by a new model which allows to simulate geometrically complicated shaped grains. The…
Brownian particles interacting sequentially with distinct temperatures and driving forces at each stroke have been tackled as a reliable alternative for the construction of engine setups. However they can behave very inefficiently depending…
We introduce quantum heat engines that perform quantum Otto cycle and the quantum Stirling cycle by using a coupled pair of harmonic oscillator as its working substance. In the quantum regime, different working medium is considered for the…
In this article, we report a theoretical analysis of a nanoelectromechanical shuttle based on a multiscale model that combines microscopic electronic structure data with macroscopic dynamics. The microscopic part utilizes a (static) density…
Non-adiabatic molecular dynamics (NAMD) simulations have become an indispensable tool for investigating excited-state dynamics in solids. In this work, we propose a general framework, N$^2$AMD which employs an E(3)-equivariant deep neural…
All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes. One important requirement is a sufficiently realistic and detailed description of the underlying intermolecular…
Synthetic nanomotors powered by chemical reactions have been designed to act as vehicles for active cargo transport, drug delivery as well as a variety of other uses. Collections of such motors, acting in consort, can self-assemble to form…
The model quantum system of fermions in a one dimensional harmonic oscillator potential is investigated by a molecular dynamics method at constant temperature. Although in quantum mechanics the equipartition theorem cannot be used like in…
Molecular dynamic (MD) simulations are applied to investigate the dependency of the kinetic friction coefficient on the temperature at the nano-scale. The system is comprised of an aluminum spherical particle consisting of 32000 atoms in an…
Understanding the operation of biological molecular motors, nanoscale machines that transduce electrochemical energy into mechanical work, is enhanced by bottom-up strategies to synthesize novel motors.
Molecular dynamics simulations are used to study the behavior of closely-fitting spherical and ellipsoidal particles moving through a fluid-filled cylinder at nanometer scales. The particle, the cylinder wall and the fluid solvent are all…
We propose a simple theoretical model for a molecular chemical engine that catalyzes a chemical reaction and converts the free energy released by the reaction into mechanical work. Binding and unbinding processes of reactant and product…
Along with recent progress in structural biology and genome biology, structural dynamics of molecular systems including nucleic acids has attracted attention in the context of gene regulation. Structure-function relationship is an important…
Sintering of alumina nanoparticles is of interest both from the view of fundamental research as well as for industrial applications. Atomistic simulations are tailor-made for understanding and predicting the time- and temperature-dependent…
In a single molecule assay, the motion of a molecular motor is often inferred from measuring the stochastic trajectory of a large probe particle attached to it. We discuss a simple model for this generic set-up taking into account…