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Transport of molecular motors along protein filaments in a half-closed geometry is a common feature of biologically relevant processes in cellular protrusions. Using a lattice gas model we study how the interplay between active and…
In this article we investigate through molecular dynamics simulations the diffusion behavior of the TIP4P/2005 water when confined in pristine and deformed carbon nanotubes (armchair and zigzag). To analyze different diffusive mechanisms,…
Interfaces play a crucial role in energy transport at the nanoscale. However, direct experimental observations of interfacial thermal conductance across molecular junctions have remained challenging due to the high spatiotemporal resolution…
Atomistic computer simulations are applied to investigate the atomic structure, thermal stability, and diffusion processes in Al-Si interphase boundaries as a prototype of metal-ceramic interfaces in composite materials. Some of the most…
Lithium superionic conductors (LSCs) are of major importance as solid electrolytes for next-generation all-solid-state lithium-ion batteries. While $ab$ $initio$ molecular dynamics have been extensively applied to study these materials,…
Commonly, thermal transport properties of one-dimensional systems are found to be anomalous. Here, we perform a numerical and theoretical study of the $\beta$-FPUT chain, considered a prototypical model for one-dimensional anharmonic…
Diffusion-based and neural communication are two interesting domains in molecular communication. Both of them have distinct advantages and are exploited separately in many works. However, in some cases, neural and diffusion-based ways have…
The dynamics of burning plasmas in tokamaks are crucial for advancing controlled thermonuclear fusion. This study applies the NeuralPlasmaODE, a multi-region multi-timescale transport model, to simulate the complex energy transfer processes…
While Cadmium Telluride (CdTe) excels in terms of photon radiation absorption properties and outperforms silicon (Si) in this respect, the crystal growth, characterization and processing into a radiation detector is much more complicated.…
The dynamics of binary colloidal mixture subjected to an external potential barrier is investigated using molecular dynamics simulations. The depletion interactions between the potential barrier and larger components of the mixture alters…
We study simple lattice systems to demonstrate the influence of interpenetrating bond networks on phase behavior. We promote interpenetration by using a Hamiltonian with a weakly repulsive interaction with nearest neighbors and an…
The mechanical properties of Cadmium telluride (CdTe) nanowire have become focus of interest now-a-days due to its promising application in opto-electro-mechanical nanodevices. Inthis study, molecular dynamics simulations have been used to…
The high-temperature performance of liquid $Li_{17}Pb_{83}$, a key fusion reactor material, is governed by its atomic-scale dynamics. Using ab initio molecular dynamics, we discover that lithium diffusion is not free but confined within…
The origin of bimodal behavior in the residue distribution experimentally measured in heavy ion reactions is reexamined using Boltzmann-Uehling-Uhlenbeck simulations. We suggest that, depending on the incident energy and impact parameter of…
In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a…
Laser ablation is often explained by a two-temperature model (TTM) with different electron and lattice temperatures. To realize a classical molecular dynamics simulation of the TTM, we propose an extension of the embedded atom method to…
We expand on a recent study of a lattice model of interacting particles [Phys. Rev. Lett. 111, 110601 (2013)]. The adsorption isotherm and equilibrium fluctuations in particle number are discussed as a function of the interaction. Their…
Two different ab initio potential energy surfaces are employed to investigate the efficiency of the rotational excitation channels for the polar molecular ion HeH$^+$ interacting with He atoms. We further use them to investigate the quantum…
Topological insulating phases are usually found in periodic lattices stemming from collective resonant effects, and it may thus be expected that similar features may be prohibited in thermal diffusion, given its purely dissipative and…
The design of efficient electrolysis devices for pure metal production requires accurate data on the properties of the melts used in the process. This work focuses on two key systems for calcium production: the molten Ca-Cu alloy and the…