Related papers: Simulational nanoengineering: Molecular dynamics i…
A good representation of mesoscopic fluids is required to combine with molecular simulations at larger length and time scales (De Fabritiis {\it et. al}, Phys. Rev. Lett. 97, 134501 (2006)). However, accurate computational models of the…
A molecular motor is made of either a single macromolecule or a macromolecular complex. Just like their macroscopic counterparts, molecular motors "transduce" input energy into mechanical work. All the nano-motors considered here operate…
The physics of sliding friction is gaining impulse from nanoscale and mesoscale experiments, simulations, and theoretical modeling. This Colloquium reviews some recent developments in modeling and in atomistic simulation of friction,…
We study the thermodynamic performance of the finite-time non-regenerative Stirling cycle used as a quantum heat engine. We consider specifically the case in which the working substance (WS) is a two-level system. The Stirling cycle is made…
We study the excitation dynamics of a single molecular nanomagnet by static and pulsed magnetic fields. Based on a stability analysis of the classical magnetization dynamics we identify analytically the fields parameters for which the…
Reversible bipolar nano-switches that can be set and read electronically in a solid-state two-terminal device are very promising for applications. We have performed molecular-dynamics simulations that mimic systems with oxygen vacancies…
The collective behavior of chemically propelled sphere-dimer motors made from linked catalytic and noncatalytic spheres in a quasi-two-dimensional confined geometry is studied using a coarse-grained microscopic dynamical model. Chemical…
Kinetics of dislocations is studied by means of computer simulation during intensive plastic deformation. The dynamical effect in the form of soliton-like wave of sharply disrupted interparticle bonds is observed. Along with it, micropores…
We perform molecular dynamic simulations of liquid nanoparticles deposited on a disordered substrate. The motion of the nanoparticle is characterised by a 'stick and roll' diffusive process. Long simulation times ($\simeq \mu s$), analysis…
We study the heat transfer between two nanoparticles held at different temperatures that interact through nonreciprocal forces, by combining molecular dynamics simulations with stochastic thermodynamics. Our simulations reveal that it is…
A design for a pump is suggested which is based on well-known peristaltic pumps. In order to simply describe the operation of the proposed pump, an innovative interpretation of low Reynolds number swimmers is presented and thereafter a…
A single-piston quantum engine based on a harmonic oscillator acting as the working fluid is proposed. Using the fact that the interaction between the piston and the oscillator depends on the extent of the oscillator wavefunction, one can…
We present a method for performing atomistic spin dynamic simulations. A comprehensive summary of all pertinent details for performing the simulations such as equations of motions, models for including temperature, methods of extracting…
We propose and analyse an autonomous engine, which combines ideas from electronic transport and self-oscillating heat engines. It is based on the electron-shuttling mechanism in conjunction with a rotational degree of freedom. We focus in…
We study a thermo-mechanical system comprised of an alpha Stirling engine and a flywheel from the perspective of dynamical systems theory. Thermodynamics establish a static relation between the flywheel's angle and the forces exerted by the…
The molecular energies of chemical systems have been successfully calculated on quantum computers, however, more attention has been paid to the dynamic process of chemical reactions in practical application, especially in catalyst design,…
In most of the cases, the experimental study of Nanotechnology involves high cost for Laboratory set-up and the experimentation processes were also slow. So, one cannot rely on experimental nanotechnology alone. As such, the Computer-Based…
We present a Brownian dynamics simulation of the bacterial Stirling engine studied by Krishnamurthy et al., Nat. Phys. 12, 1134 (2016). In their experimental setup, an overdamped colloid in an optical trap with time-modulated stiffness…
Atomistic simulations using accurate energy functions can provide molecular-level insight into functional motions of molecules in the gas- and in the condensed phase. Together with recently developed and currently pursued efforts in…
Nanoporous metals or nanofoams are a promising material class that is considered for sensing, actuation, and catalysis. To date, they mostly based on simple noble metals such as nanoporous gold, which exhibit peculiar stress-strain response…