Related papers: A Molecular Dynamics Study of Self-Diffusion in St…
A Rayleigh B\'enard instability study using the energy conserving dissipative particle dynamics method is presented here for the first time. The simulation is performed on an ideal dissipative particle dynamics fluid in a three dimensional…
Rectification and diffusion of non-interacting self-propelled particles is numerically investigated in a two-dimensional corrugated channel. From numerical simulations, we obtain the average velocity and the effective diffusion coefficient.…
The recently published DeePMD model (https://github.com/deepmodeling/deepmd-kit), based on a deep neural network architecture, brings the hope of solving the time-scale issue which often prevents the application of first principle molecular…
Understanding the retention of hydrogen isotopes in liquid metals, such as lithium and tin, is of great importance in designing a liquid plasma-facing component in fusion reactors. However, experimental diffusivity data of hydrogen isotopes…
Solid-state nanofoaming experiments are conducted on two PMMA grades of markedly different molecular weight using CO$_2$ as the blowing agent. The sensitivity of porosity to foaming time and foaming temperature is measured. Also, the…
NiO is a promising p-type material for photovoltaics and power electronics, but its temperature limits remain unclear. Using in situ high-temperature X-ray diffraction (HT-XRD) from 30 to 1100 C, we track the structural evolution of NiO…
Herein we report on the thermal expansions and temperature-dependent crystal structures of select ternary carbide MAX phases in the Ti-Al-C phase diagram in the 100-1000 deg C temperature range. A bulk sample containing 38 wt.% Ti5Al2C3,…
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…
Lattice dynamics and molecular dynamics studies of the oxides UO2 and Li2O in their normal as well as superionic phase are reported. Lattice dynamics calculations have been carried out using a shell model in the quasiharmonic approximation.…
Experiments and simulations are used to study the kinetics of crystal growth in a mixture of magnetic and nonmagnetic particles suspended in ferrofluid. The growth process is quantified using both a bond order parameter and a mean domain…
Computer simulations of the fluid-to-solid phase transition in the hard sphere system were instrumental for our understanding of crystallization processes. But while colloid experiments and theory have been predicting the stability of…
The two-step heat treatment method is used to measure the steady state crystal nucleation rate and induction time as a function of temperature in BaO.2SiO2 and 5BaO.8SiO2 glasses. For both glasses, the temperature for maximum nucleation…
The diffusion of atoms and radicals on interstellar dust grains is a fundamental ingredient for predicting accurate molecular abundances in astronomical environments. Quantitative values of diffusivity and diffusion barriers usually rely…
Isothermal crystallization of the mono-hydroxyl alcohol n-butanol was studied with dielectric spectroscopy in real time. The crystallization was carried out using two different sample cells at 15 temperatures between 120 K and 134 K. For…
This paper investigates the behaviour of colloidal suspensions of alumina particles during directional solidification, by in situ high-resolution observations using X-ray radiography and tomography. This second part is focussed on the…
We present a rigorous treatment of the diffusion approximation for multiple light scattering in anisotropic random media, and apply it to director fluctuations in a nematic liquid crystal. For a typical nematic material, 5CB, we give…
We have grown cubic centimetre-size crystals of YBa2Cu3Ox suitable for neutron studies, by a top-seeded melt-growth technique. Growth conditions were optimized with an eye toward maximizing phase purity. It was found that the addition of 2%…
We report the results of the Ni-based bulk metallic glass structural evolution and crystallization behavior in situ investigation. The X-ray diffraction (XRD), transmission electron microscopy (TEM), nano-beam diffraction (NBD),…
In this article we investigated surface of nanocrystals (NC) of uranium dioxide (UO2) using molecular dynamics (MD) under isolated (non-periodic) boundary conditions with the approximation of pair potentials and rigid ions. It is shown that…
We consider the multiple scattering of light by fluctuations of the director in a nematic liquid crystal. Using methods of numerical simulation the peak of the coherent backscattering and the coefficients of anisotropic diffusion are…