利用铝＋氮或钛＋氮离子束辅助沉积改善纯铁摩擦学性能的研究

离子束辅助沉积是近几年发展起来的一种将离子注入与薄膜沉积融为一体的材料表面改性新技术。利用Ａｌ＋Ｎ＋或Ｔｉ＋Ｎ＋离子束辅助沉积对工业纯铁进行了表面改性处理，并且就其摩擦学性能与未经表面改性处理之纯铁试样的作了对比试验研究，同时还利用俄歇电子能谱仪、掠角Ｘ射线衍射仪和扫描电子显微镜等分析测试手段对离子束改性层的成分深度分布和微观组织结构，以及磨痕的表面形貌和元素面分布进行了分析。结果表明，Ａｌ＋Ｎ＋或Ｔｉ＋Ｎ＋离子束辅助沉积可以在纯铁表面形成Ｆｅ４Ｎ、Ｆｅ３Ａｌ或Ｆｅ２Ｎ、Ｆｅ２Ｔｉ等强化相，因而使材料的表层显微硬度分别提高了２１．５％和５８．４％，稳态摩擦下的摩擦系数分别降低约８０％和８３％，平均磨损量分别降低约７１％和８６％；磨损形式主要由纯铁严重的粘着磨损转化为轻微的氧化磨损。     

共沸点存在的充分条件

以纯液体蒸气压和亨利系数为出发点,讨论了二组分气液相图存在共沸点的充分条件。结合纯液体蒸气压和亨利系数的物理意义,对共沸点存在的条件进行了说明。     

Understanding Molecular Dynamics with Stochastic Processes via Real or Virtual Dynamics

Molecular dynamics with the stochastic process provides a convenient way to compute structural and thermodynamic properties of chemical, biological, and materials systems. It is demonstrated that the virtual dynamics case that we proposed for the Langevin equation[J. Chem. Phys. 147 , 184104 (2017)] in principle exists in other types of stochastic thermostats as well. The recommended "middle" scheme[J. Chem. Phys. 147 , 034109 (2017)] of the Andersen thermostat is investigated as an example. As shown by both analytic and numerical results, while the real and virtual dynamics cases approach the same plateau of the characteristic correlation time in the high collision frequency limit, the accuracy and efficiency of sampling are relatively insensitive to the value of the collision frequency in a broad range. After we compare the behaviors of the Andersen thermostat to those of Langevin dynamics, a heuristic schematic representation is proposed for understanding efficient stochastic thermostatting processes with molecular dynamics.     

Abel群的一些分解定理的推广(I)

这项研究的目的是要把Abel群（有限或无限）的诸多分解定理尽可能地推广到主理想整环的模上,得到这类模上的分解定理,随后再把所得定理应用到向量空间（有限维或无限维）及其线性变换,得到向量空间的分解定理.本文是系列文章的第一篇,主要目的是建立起支撑整个研究的最基本概念,例如纯子模、有界模、局部循环模、具有minimax条件的模等.本文主要内容有： （1）确定了主理想整环上可除模、有界模、局部循环模的结构; （2）给出了主理想整环上拟循环模的生成性质,这类模在以后的研究里起着非常重要的作用; （3）描述了主理想整环上满足极小条件,minimax条件的模的结构; （4）给出了两个不同构的Z[i]-模,它们作为Abel群是同构的.     

A second‐order ensemble method based on a blended backward differentiation formula timestepping scheme for time‐dependent Navier–Stokes equations

We present a second‐order ensemble method based on a blended three‐step backward differentiation formula (BDF) timestepping scheme to compute an ensemble of Navier–Stokes equations. Compared with the only existing second‐order ensemble method that combines the two‐step BDF timestepping scheme and a special explicit second‐order Adams–Bashforth treatment of the advection term, this method is more accurate with nominal increase in computational cost. We give comprehensive stability and error analysis for the method. Numerical examples are also provided to verify theoretical results and demonstrate the improved accuracy of the method. © 2016 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 33: 34–61, 2017     

Modeling of isothermal processes in porous materials on the basis of the concept of an ensemble of pores

A class of models of porous media based on the concept of an ensemble of pores with a certain distribution of the main geometric parameters (for example, the pore size) is considered. The cases of pores saturated with single-and two-phase multicomponent liquid mixtures are investigated. The properties of equilibrium states of the mixture are derived from the minimum free energy condition and the transfer laws from the decreasing free energy condition. The hydrodynamic connectivity of the pores is described by two types of kernels: one describes the spatial connectivity and the other the connectivity in an elementary macrovolume. Analytically and numerically, the one-dimensional problems of establishment of a steady-state regime, propagation of a passive admixture, and two-phase flow (an analog of the Buckley-Leverett problem) are investigated. A relationship between the models in question and relaxational filtration models is demonstrated. A simple model of capillary hysteresis related with the non-monotonicity of the pore area to volume ratio function is proposed.     

Determining equilibrium constants for dimerization reactions from molecular dynamics simulations

With today's available computer power, free energy calculations from equilibrium molecular dynamics simulations "via counting" become feasible for an increasing number of reactions. An example is the dimerization reaction of transmembrane alpha-helices. If an extended simulation of the two helices covers sufficiently many dimerization and dissociation events, their binding free energy is readily derived from the fraction of time during which the two helices are observed in dimeric form. Exactly how the correct value for the free energy is to be calculated, however, is unclear, and indeed several different and contradictory approaches have been used. In particular, results obtained via Boltzmann statistics differ from those determined via the law of mass action. Here, we develop a theory that resolves this discrepancy. We show that for simulation systems containing two molecules, the dimerization free energy is given by a formula of the form ΔG ∝ ln(P(1) /P(0) ). Our theory is also applicable to high concentrations that typically have to be used in molecular dynamics simulations to keep the simulation system small, where the textbook dilute approximations fail. It also covers simulations with an arbitrary number of monomers and dimers and provides rigorous error estimates. Comparison with test simulations of a simple Lennard Jones system with various particle numbers as well as with reference free energy values obtained from radial distribution functions show full agreement for both binding free energies and dimerization statistics.     

恒电流电解-BCO分光光度法测定纯铜中铜含量不确定度的评定

对采用恒电流电解-BC0分光光度法测定纯铜中铜含量的不确定度进行了评定.对测量重复性、电解重量法、光度法等影响测量结果的不确定度分量进行了分析和量化.当纯铜中铜的质量分数为99.93%时,扩展不确定度为0.01%,k=2.     

Modified Bridgman anvils for high pressure synthesis and neutron scattering

ABSTRACT

A simple modified Bridgman design for large volume pressure anvils usable in the Paris-Edinburgh (PE) press has been demonstrated at Oak Ridge National Laboratory Spallation Neutron Source. The design shows advantages over the toroidal anvils typically used in the PE press, mainly rapid compression/decompression rates, complete absence of blow-outs upon drastic phase transitions, simplified cooling, high reliability, and relative low loads (～40 tons) corresponding to relatively high pressures (～20?GPa). It also shows advantages over existing large-volume diamond cells as sample volumes of ～2–3?mm³ can be easily and rapidly synthesized. The anvils thus allow sample sizes sufficient for in situ neutron diffraction as well as rapid synthesis of adequate amounts of new materials for ex situ analysis via total neutron scattering and neutron spectroscopy.     

表面沸腾中接触角对液体过热度的影响

表面沸腾中接触角对液体过热度的影响刘朝，曾丹苓（重庆大学热力工程系重庆６３００４４）关键词液体过热度；接触角；涨落；统计系综１引言液体极限过热度的研究是研究沸腾热物理过程的基础。更为重要的是，液体的过热现象直接涉及到许多工程问题和技术安全问题。在实际...