A modified embedded-atom method interatomic potential for the Fe–H system

A modified embedded-atom method (MEAM) interatomic potential for the Fe–H binary system has been developed using previously developed MEAM potentials of Fe and H. The potential parameters were determined by fitting to experimental data on the dilute heat of solution of hydrogen in body-centered cubic (bcc) and face-centered cubic (fcc) Fe, the vacancy–hydrogen binding energy in bcc Fe, and to a first-principles calculation for the lattice parameter and bulk modulus of a hypothetical NaCl-type FeH. The potential accurately reproduces the known physical properties of hydrogen as an interstitial solute element in bcc and fcc Fe. The applicability of the potential to atomistic approaches for investigating interactions between hydrogen atoms and other defects such as vacancies, dislocations and grain boundaries, and also for investigating the effects of hydrogen on various deformation and mechanical behaviors of iron is demonstrated.     

MD simulations of the collision between a copper ion and a polyethylene surface: an application to the plasma-insulating material interaction

To allow a better understanding of the physical phenomena occurred between a plasma and an insulating material, we have developed a specific MD code to study this type of interaction. We report results of MD simulations of the interaction of an incoming copper ion with a polyethylene crystal surface. Three initial incoming velocities and four impact angle values are used to check the influence of both the incident energy and impact direction to the resulting surface damage. When the incoming ion velocity is sufficiently high, MD results show that the impact can cause bond breaking leading to uncoordinated carbon atoms and free hydrogen atoms. The values of local temperatures associated with the structural changes show a possible ablation of the polyethylene surface.     

STUDY ON PERMEATION OF ACETONE/NITROGEN MIXED GAS THROUGH AL2O3 MICROPOROUS MEMBRANES: MOLECULAR DYNAMICS

In this work, by applying Materials Studio 2.2 software package, molecular dynamics (MD) was performed to investigate the dynamic processes of 1:4 acetone/nitrogen mixed gas permeating through different Al₂O₃ microporous membranes. Three systems were modeled by considering different box lengths, microporous sizes, and textures of Al₂O₃ membranes to compare different permeation behaviors. In each system, initial mixed gas contained 20 acetone molecules and 80 nitrogen molecules, and its density was set to 0.1 g/cm³. Analysis on the concentration profiles of nitrogen molecules (N2) and acetone molecules (Ace) in each system at different sampling times was implemented to discuss the permeation behaviors of smaller N2 and larger Ace. The results showed that adsorption and diffusion occurred synchronously but adsorption was dominant for acetone molecules and that the adsorption on the floor surface of the feed gas region more easily reached equilibrium (local equilibrium) than the diffusion and the adsorption on the ceiling of the initially vacuum region. Furthermore, for nitrogen, adsorption followed diffusion. Higher temperature is in favor of the enrichment of acetone on the floor surface of the feed gas region but against the adsorption of nitrogen. The adsorptive layer was found to be a double-layer with COMPASS force field and to be a monolayer with PCFF force field.     

Analysis of the oscillatory behavior of double-walled carbon nanotube-based oscillators

Molecular dynamics simulations of oscillatory behaviors of double-walled carbon nanotube-based oscillators are performed. The second-generation empirical bond-order potential is used for the atomic interactions within a wall, and a registry-dependent and four different registry-independent van der Waals potentials are used for the atomic interactions between walls. It is found that the frequencies of the nanotube oscillators are sensitive to the choice of the van der Waals potentials. An almost non-decay oscillation is observed for the registry-dependent potential when there is no rocking motion. However, an apparent decay oscillation is observed when rocking motion occurs. A decay oscillation is observed for all registry-independent potentials even without rocking motion. Mechanisms leading to unstable oscillatory behavior are analyzed.     

分子筛干燥器运行问题处理

分析分子筛干燥器运行出现的问题及原因，介绍问题处理经过及解决办法。     

PH敏感性水凝胶的分子热力学模型

本工作是在非离子凝胶的分子热力学模型基础，引入Ｄｏｎｎａｎ平衡项和大分子离子链的静电排斥项对凝胶自由能的贡献，建立了一个新的离子凝胶的分子热力学模型。该模型在解释离子凝胶的ＰＨ敏感性及其各种影响因素，以及预测ＰＨ溶胀曲线方面都取得了较好的效果。     

GPU accelerated online multi-particle beam dynamics simulator for ion linear particle accelerators

An online beam dynamics simulator is being developed for use in the operation of an ion linear particle accelerator. By employing Graphics Processing Unit (GPU) technology, the performance of the simulator has been significantly increased over that of a single CPU and is therefore viable in the demanding accelerator operations environment. Once connected to the accelerator control system, it can rapidly respond to any control set point changes and predict beam properties along an ion linear accelerator in pseudo-real time. This simulator will be a virtual beam diagnostic tool which is especially useful when direct beam measurements are not available. Details about the code structure design, physics algorithms, GPU implementations, and performance are presented.     

Molecular dynamics for long-range interacting systems on graphic processing units

We present implementations of the numerical integration of systems with long-range interactions on graphic processing units for three N$N$-body models with long-range interactions of general interest: the Hamiltonian Mean Field, Ring and two-dimensional self-gravitating models. We discuss the algorithms, speedups and errors using one and two GPU units. Speedups can be as high as 140 compared to a serial code, and the overall relative error in the total energy is of the same order of magnitude as for the CPU code. The number of particles used in the tests range from 10,000 to 50,000,000 depending on the model.     

An analysis method for atomistic abrasion simulations featuring rough surfaces and multiple abrasive particles

We present a molecular dynamics (MD) model system to quantitatively study nanoscopic wear of rough surfaces under two-body and three-body contact conditions with multiple abrasive particles. We describe how to generate a surface with a pseudo-random Gaussian topography which is periodically replicable, and we discuss the constraints on the abrasive particles that lead to certain wear conditions. We propose a post-processing scheme which, based on advection velocity, dynamically identifies the atoms in the simulation as either part of a wear particle, the substrate, or the sheared zone in-between. This scheme is then justified from a crystallographic order point of view. We apply a distance-based contact zone identification scheme and outline a clustering algorithm which can associate each contact atom with the abrasive particle causing the respective contact zone. Finally, we show how the knowledge of each atom’s zone affiliation and a time-resolved evaluation of the substrate topography leads to a break-down of the asperity volume reduction into its components: the pit fill-up volume, the individual wear particles, the shear zone, and the sub-surface substrate compression. As an example, we analyze the time and pressure dependence of the wear volume contributions for two-body and three-body wear processes of a rough iron surface with rigid spherical and cubic abrasive particles.     

分子筛催化剂在对叔丁基苯胺合成中的应用

探索了分子筛催化剂在对叔丁基苯胺合成反应中的应用，研究了反应温度、空速等工艺条件对产物组成的影响。