Related papers: Molecular dynamics modeling of self-diffusion alon…
We investigate the dynamics of an overdamped Brownian particle moving in a washboard potential with space dependent friction coefficient. Analytical expressions have been obtained for current and diffusion coefficient. We show that the…
In a binary fluid mixture, the concentration gradient of a heavier molecular solute leads to a diffusive flux of solvent and solute to achieve thermodynamic equilibrium. If the solute concentration decreases with height, the system is…
Triple heterojunction (THJ) TFETs have been proposed to resolve the low ON-current challenge of TFETs. However, the design space for THJ-TFETs is limited by fabrication challenges with respect to device dimensions and material interfaces.…
Plastic deformation in polycrystals is governed by the interplay between intra-granular slip and grain boundary-mediated plasticity. However, while the role played by bulk dislocations is relatively well-understood, the contribution of…
Diffusion Transformers (DiTs) have demonstrated strong performance in generative modeling, particularly in image synthesis, making them a compelling choice for molecular conformer generation. However, applying DiTs to molecules introduces…
Molecular dynamics simulations are carried out to investigate the diffusion behavior of penetrable-sphere model fluids characterized by a finite energy barrier $\epsilon$. The self-diffusion coefficient is evaluated from the time-dependent…
Using large scale molecular dynamics simulations we study the orientational dynamics of a heated Janus particle which exhibits self-propulsion. The asymmetry in the microscopic interaction of the colloid with the solvent is implemented by…
By measuring the current-voltage characteristics and the switching current distributions as a function of temperature, we have investigated the phase dynamics of Al tunnel ferromagnetic Josephson junctions (JJs), designed to fall in the…
We study the kinetics of the redistribution of impurity atoms in the elastic fields of dislocations by computer simulation methods. A work consists of several stages. The first is the simulation of a dislocation core structure with a…
The diffusion limit of the linear Boltzmann equation with a strong magnetic field is performed. The giration period of particles around the magnetic field is assumed to be much smaller than the collision relaxation time which is supposed to…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
Discrete element method simulations of confined bidisperse granular shear flows elucidate the balance between diffusion and segregation that can lead to either mixed or segregated states, depending on confining pressure. Results indicate…
Cooperative behaviors arising from bacterial cell-to-cell communication can be modeled by reaction-diffusion equations having only a single diffusible component. This paper presents the following three contributions for the systematic…
We show that molecular dynamics (MD) simulations are capable of reproducing the drag of solute segregation atmospheres by moving grain boundaries (GBs). Although lattice diffusion is frozen out on the MD timescale, the accelerated GB…
Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…
Understanding the transport characteristics at the atomic limit is the prerequisite for futuristic nano-electronic applications. Among various experimental procedures, mechanically controllable break junction (MCBJ) is one of the well…
In order to adequately describe molecular rotation far from equilibrium, we have generalized the J-diffusion model by allowing the rotational relaxation rate to be angular momentum dependent. The calculated nonequilibrium rotational…
For a molecular cloud clump to form stars some transport of magnetic flux is required from the denser, inner regions to the outer regions of the cloud, otherwise this can prevent the collapse. Fast magnetic reconnection which takes place in…
There are still debates regarding the mechanisms that lead to hot cracking in parts build by additive manufacturing (AM) of non-weldable Ni-based superalloys. This lack of in-depth understanding of the root causes of hot cracking is an…
Using a recently developed continuum theory of dislocation dynamics, we derive three new predictions about plasticity and grain boundary formation in crystals. (1) There will be a residual stress jump across grain boundaries and…