Related papers: Simulational nanoengineering: Molecular dynamics i…
A dynamical model of a highly efficient heat engine is proposed, where an applied temperature difference maintains the motion of particles around the circuit consisting of two asymmetric narrow channels, in one of which the current flows…
We study a quantum Stirling cycle which extracts work using quantized energy levels of a potential well. The work and the efficiency of the engine depend on the length of the potential well, and the Carnot efficiency is approached in a low…
In systems possessing spatial or dynamical symmetry breaking, Brownian motion combined with symmetric external input signals, deterministic or random, alike, can assist directed motion of particles at the submicron scales. In such cases,…
The steady state velocity fluctuations of a movable piston located on the top of a vibrated granular gas are studied by means of molecular dynamics simulations. From the second moment of the distribution, a temperature parameter for the…
The interfaces between metal electrodes and liquid electrolytes are prototypical in electrochemistry. That is why it is crucial to have a molecular and dynamical understating of such interfaces for both electrical properties and chemical…
We study a model of synthetic molecular motor - a [3]-catenane consisting of two small macrocycles mechanically interlocked with a bigger one - subjected to a time-dependent driving using stochastic thermodynamics. The model presents…
From the steam engine to current nano-devices, the design of efficient thermal machines has been instrumental in modern societies. In its essence a thermal engine can be thought as a working substance, in contact with two or more baths,…
The Stirling engine is a type of heat engine known as its high efficiency. It is applied in solar thermal power, cogeneration, space nuclear power, and other fields. Although there are many different types of Stirling engines, their airflow…
Enzymes are nano-scale machines that have evolved to drive chemical reactions out of equilibrium in the right place at the right time. Given the complexity and specificity of enzymatic function, bottom-up design of enzymes presents a…
Parallelism of tight-binding molecular dynamics simulations is presented by means of the order-N electronic structure theory with the Wannier states, recently developed (J. Phys. Soc. Jpn. 69,3773 (2000)). An application is tested for…
Nanoparticles (NPs) make for intriguing heterogeneous catalysts due to their large active surface area and excellent and often size-dependent catalytic properties that emerge from a multitude of chemically different surface reaction sites.…
Molecular dynamics with the stochastic process provides a convenient way to compute structural and thermodynamic properties of chemical, biological, and materials systems. It is demonstrated that the virtual dynamics case that we proposed…
Understanding heat transfer characteristics of phase change and enhancing thermal energy transport in nanoscale are of great interest in both theoretical and practical applications. In the present study, we investigated the nanoscale…
Micro/nano-scale propulsion has attracted considerable recent attention due to its promise for biomedical applications such as targeted drug delivery. In this paper, we report on a new experimental design and theoretical modelling of…
Machine learning potentials have emerged as a means to enhance the accuracy of biomolecular simulations. However, their application is constrained by the significant computational cost arising from the vast number of parameters compared to…
We perform 3D micromagnetic simulations of current-driven magnetization dynamics in nanoscale exchange biased spin-valves that take account of (i) back action of spin-transfer torque on the pinned layer, (ii) non-linear damping and (iii)…
A microscopic heat engine is modeled as a Brownian particle in a sawtooh potential (with load) moving through a highly viscous medium driven by the thermal kick it gets from alternately placed hot and cold heat reservoirs. We found closed…
We propose a novel type of quantum heat engine based on the ultrafast dynamical control of the magnetic properties of a nano-scale working body. The working principle relies on nonlinear phononics, an example for dynamical materials design.…
In this paper we present the results of a large-scale numerical investigation of structural properties of a model of cell membrane, simulated as a bilayer of flexible molecules in vacuum. The study was performed by carrying out extensive…
Thermal transport through nanosystems is central to numerous processes in chemistry, material sciences, electrical and mechanical engineering, with classical molecular dynamics as the key simulation tool. Here we focus on thermal junctions…