Rapid prediction of solvation free energy and vapor pressure of liquid and solid from molecular dynamics simulation

We show that the solvation free energy and vapor pressure, important thermodynamic properties of pure substances in liquid or solid states, can be obtained from short, about 20 ps, molecular dynamics simulations. The method combines the determination of free energy of a chemical in vacuum using the normal‐mode analysis (NMA, energy minimization), and in the condensed phase using the two‐phase thermodynamic (2PT) model. We have examined the calculation results for common liquids and solids, including water, alcohol, acid, aromatics, and alkanes. The results, referred to as 2PT‐NMA, is comparable to those calculated from thermodynamic integration (TI) for liquids, and is readily applicable to solids, where simple TI is not applicable. Furthermore, the free energy from 2PT‐NMA converges (20 ps) much faster than that from TI (1 ns). The new method could be a very useful tool for fast screening of condensed phase pressure from the trajectory of MD simulations. © 2015 American Institute of Chemical Engineers AIChE J, 61: 2298–2306, 2015     

配电网图形数据集成应用方法研究

文中介绍1套集配电网生产运行、调度、营销等基础数据和高精度地图、设备坐标、负荷曲线为一体的配电网图形数据管理系统,该系统提供一个熟悉配电网现场实际情况、获取电网规划基础数据的有效工具,目前该系统已在长沙地区配电网规划中得以成功应用。     

变压器直流偏磁时的绕组振动研究

分析了引起绕组受迫振动的驱动力的产生机理,在此基础上建立了变压器绕组振动模型,进行了绕组振动特征的理论研究和变压器振动试验,探究了变压器偏磁振动特征。     

DCM模式下交错并联磁集成双向DC/DC变换器的稳态性能分析

针对目前交错并联磁集成双向DC/DC变换器工作在DCM模态下的分析不全面这一研究现状,以两相电感进行耦合的两相交错并联磁集成Buck/Boost双向DC/DC变换器为例,在轻载时关断MOS管,利用MOS管的体二极管具有单向导电的特性,避免电感电流出现负值,从而降低变换器的能量损耗,提高变换器的效率。首先深入分析了运行在Buck状态下的双向DC/DC变换器的DCM模态的稳态性能。其次,分析了变换器的工作状况转换条件,求出各模态转换的临界负载电流。并通过引入的变比与其他参数之间的关系具体分析变换器在各种工作情况(CCM/DCM)下每相相电流的变化规律,同时找出变换器的总输出电流的变化规律。最后,通过仿真和实验的具体数据验证理论分析的可靠性。     

主动配电网电能质量实时监测系统设计与实现

设计并实现了一套面向服务的浏览器/服务器(B/S)模式主动配电网电能质量实时监测系统,提供主动配电网逐层消纳分布式电源过程的电能质量实时监测功能,重点观测潮流方向变化对电能质量水平的影响。该系统基于IEC 61850标准建立电能质量信息模型,通过制造报文规范(MMS)将现场电能质量实时监测数据上传到主站解析并存入实时数据库;采用Silverlight技术对主动配电网主接线进行建模和绘制,客户端通过Windows通信基础(WCF)服务与服务器端通信,获取实时监测数据,并结合主接线图实现主动配电网电能质量全局实时监测功能,达到数据图形一体化展示效果。该系统在广东某地区主动配电网示范工程中正常运行使用,为主动配电网控制策略制定及电能质量问题分析治理提供了有效数据支持,证明了系统的可靠性和实用性。     

Algorithmically imposed thermodynamic compliance for material models in mechanical simulations using the AIM method

Thermodynamic irreversibility can be imposed on empirical material behaviour by using an appropriate algorithm which takes the path‐dependence of the degradation process into account. This new algorithm, Algorithmically Imposed Mechanics (AIM), for algorithmically irreversible mechanics, is described, and the convergence and unicity of the solutions obtained are proven. AIM is applicable to a range of mechanical behaviour and is demonstrated to work in conjunction with non‐local damage with rotating cracks as well as a mixed plastic and damage behaviour. Copyright © 2015 John Wiley & Sons, Ltd.     

Combined continuum damage‐embedded discontinuity model for explicit dynamic fracture analyses of quasi‐brittle materials

In this paper, a novel constitutive model combining continuum damage with embedded discontinuity is developed for explicit dynamic analyses of quasi‐brittle failure phenomena. The model is capable of describing the rate‐dependent behavior in dynamics and the three phases in failure of quasi‐brittle materials. The first phase is always linear elastic, followed by the second phase corresponding to fracture‐process zone creation, represented with rate‐dependent continuum damage with isotropic hardening formulated by utilizing consistency approach. The third and final phase, involving nonlinear softening, is formulated by using an embedded displacement discontinuity model with constant displacement jumps both in normal and tangential directions. The proposed model is capable of describing the rate‐dependent ductile to brittle transition typical of cohesive materials (e.g., rocks and ice). The model is implemented in the finite element setting by using the CST elements. The displacement jump vector is solved for implicitly at the local (finite element) level along with a viscoplastic return mapping algorithm, whereas the global equations of motion are solved with explicit time‐stepping scheme. The model performance is illustrated by several numerical simulations, including both material point and structural tests. The final validation example concerns the dynamic Brazilian disc test on rock material under plane stress assumption. Copyright © 2014 John Wiley & Sons, Ltd.     

智慧政府框架下的政务系统云迁移策略推导

近年来智慧政府建设蓬勃发展,其政务协同、数据共享的发展理念对政务系统整合提出了明确需求。本文以系统云迁移实践为基础,对政务系统特点和属性与系统云迁移策略之间的内在联系进行探究,创造性的提出了一套基于系统属性参量选择适用云迁移策略的推导规则,并将这套规则应用于实际的政务系统云迁移方案制定中。     

基于EOC的有线无线融合覆盖模式研究

三网融合趋势下,有线网络和无线网络融合发展,才能实现多种业态运营,满足用户多样化需求.研究了通过双向接入网EoC结合WiFi的有线无线融合覆盖模式,使用户能够通过电视机、便携式计算机、平板PC、智能手机等多种终端开展有线数字电视的多屏互动业务.同时,探讨性地提出EoC无线转发技术也为双向交互数据业务的有线无线融合覆盖模式提供了新思路.     

基于Android操作系统的实时系统监控研究Research for real-time system monitor based on Android system 石鑫, 夏青

针对大多数监控系统对实时性,稳定性,可操作性等要求,在Android嵌入式操作系统中,集成传感网模块,设计普通、紧急监控模块,剖析Android内核调度器工作原理等方法,提出了一种新的嵌入式实时监控系统。以体域网系统监控为平台进行测试,结果表明,该方案满足对网络监控实时性,可靠性的要求,方法具有良好的扩展性,利于向智能家居、物联网等领域中推广。