Molecular dynamics simulations of pure methane and carbon dioxide hydrates: lattice constants and derivative properties

ABSTRACT

We report extensive molecular dynamics simulation results of pure methane and carbon dioxide hydrates at pressure and temperature conditions that are of interest to various practical applications. We focus on the calculation of the lattice constants of the two pure hydrates and their dependence on pressure and temperature. The calculated lattice constants are correlated using second order polynomials which are functions of either temperature or pressure. Finally, the obtained correlations are used in order to calculate two derivative properties, namely the isothermal compressibility and the isobaric thermal expansion coefficient. The current simulation results are also compared against reported experimental measurements and other simulation studies and good agreement is found for the case of isothermal compressibility. On the other hand, for the case of isobaric thermal expansion coefficient good agreement is found only with other simulation studies, while the simulation studies are in disagreement with experiments, particularly at low temperatures.     

脉冲功率晶闸管反向恢复特性

为建立有效的晶闸管模型来仿真晶闸管关断时过电压,减小晶闸管过压损坏的概率,以最大通流150 kA、耐压5.2 kV的脉冲晶闸管为研究对象,将其前置于脉冲形成单元回路中作为大功率开关使用,记录放电过程中晶闸管两端电压及电流。实验数据表明：恢复过程中的电流下降率、反向恢复电荷、反向恢复电流峰值随通态电流峰值的增大而增大,晶闸管关断时间随通态电流峰值的增大而减小。此外,在关断过程中,当电流下降率在-50~1000 A/s时,电流下降率与电流峰值为线性关系。因此,在大脉冲电流条件下,推导反向恢复过程参数与通态电流参数的关系时电流下降率可用与电流峰值的线性关系代替。基于Matlab仿真平台,建立了具有反向恢复过程的脉冲晶闸管模型。该模型仿真得到的晶闸管反向恢复电流峰值与实测结果较为吻合,反向恢复电压尚待进一步修正。     

Exciton-polaritons in lattices: A non-linear photonic simulator

Microcavity polaritons are mixed light–matter quasiparticles with extraordinary nonlinear properties, which can be easily accessed in photoluminescence experiments. Thanks to the possibility of designing the potential landscape of polaritons, this system provides a versatile photonic platform to emulate 1D and 2D Hamiltonians. Polaritons allow transposing to the photonic world some of the properties of electrons in solid-state systems, and to engineer Hamiltonians for photons with novel transport properties. Here we review some experimental implementations of polariton Hamiltonians using lattice geometries.     

氮化硼纳米管阵列储氢的计算机模拟

采用巨正则蒙特卡罗方法模拟常温、中等压强下单壁氮化硼纳米管阵列的物理吸附储氢,重点研究压强、纳米管阵列的管径和管间距对单壁氮化硼纳米管阵列物理吸附储氢的影响.计算结果表明,氮化硼纳米管阵列的储氢性能明显优于碳纳米管阵列,在常温和中等压强下的物理吸附储氢量(质量百分数)可以达到和超过美国能源部提出的商业标准.并给出相应的理论解释.     

气管支气管树内气流和颗粒运动的大涡模拟

为更精确地描述真实人体呼吸道内的空气流动,明晰颗粒的运动沉积规律,本文从直接医学CT扫描得到的原始数据出发,利用图像辨识技术,重构了一个男性真人气管支气管树前三级的三维几何模型.采用大涡模拟的方法计算了非规则几何曲面结构内的气体流动现象,并在拉格朗日框架下跟踪颗粒的运动规律.数值计算得到了气流场的三维分布,以及颗粒的运动轨迹情况,结果表明现有基于Weibel的对称模型与真实人体的几何结构有较大的差异,而几何结构对流动影响较大;受非对称复杂结构影响,在不同截面的二次气流速度的分布规律不同;分叉后颗粒进入左右支气管的数量有明显的不同.     

On causal stochastic equations for log-stable multiplicative cascades

We reformulate various versions of infinitely divisible cascades proposed in the literature using stochastic equations. This approach sheds a new light on the differences and common points of several formulations that have been recently provided by several teams. In particular, we focus on the simplification occurring when the infinitely divisible noise at the heart of such model is stable: an independently scattered random measure becomes a stable stochastic integral. In the last section we discuss the D-dimensional generalization.     

Fluctuating semiflexible polymer ribbon constrained to a ring

Twist stiffness and an asymmetric bending stiffness of a polymer or a polymer bundle is captured by the elastic ribbon model. We investigate the effects a ring geometry induces to a thermally fluctuating ribbon, finding bend-bend coupling in addition to twist-bend coupling. Furthermore, due to the geometric constraint the polymer's effective bending stiffness increases. A new parameter for experimental investigations of polymer bundles is proposed: the mean square diameter of a ribbonlike ring, which is determined analytically in the semiflexible limit. Monte Carlo simulations are performed which affirm the model's prediction up to high flexibility.     

圆窗片表面次级电子倍增效应的数值模拟

基于Monte Carlo模拟算法, 建立了粒子输运模型, 通过对盒形窗内圆窗片表面次级电子倍增现象进行数值仿真, 获得了TE₁₁模非均匀分布电场作用下次级电子倍增的规律. 结果表明: 在微波输入端, 指向窗片表面的磁场力起到了维持次级电子与窗片碰撞的作用, 在电场强度较高的区域倍增剧烈, 有质动力对倍增无贡献; 在微波输出端, 受背离窗片表面磁场力的影响, 在表面静电场较弱的情况下, 次级电子倍增不能发生; 当表面静电场足以维持单面倍增的发生, 随着传输功率的增大, 电子渡越时间增长, 有质动力使得倍增强烈的区域由强电场区逐渐转移到弱电场区域. 对利用外静电场抑制微波输入端次级电子倍增效应的方法进行了数值模拟验证. 关键词： 圆窗片 11模')" href="#">TE₁₁模 次级电子倍增 MonteCarlo模拟     

裂缝性应力敏感油藏流固耦合的数值模拟

以裂缝各向异性全张量渗透率动态耦合渗流模型为基础,建立三维三相裂缝各向异性特低渗透油藏流固耦合数学模型,并运用模块化显示耦合迭代求解建立流固耦合渗流数值模拟方法,编制耦合求解程序.研究表明:对于裂缝性油藏,随着油藏开采过程中压力的变化,岩石变形和储层介质的各向异性应变特性使开发过程中多组裂缝的变形程度不同,引起裂缝渗透率的非线性变化,进而使油藏裂缝渗透率张量主值发生旋转,改变液流方向、影响油藏开发效果.     

微通道中气体流动的格子Boltzmann数值模拟

采用可压缩格子Boltzmann模型及非平衡外推边界条件,数值模拟微通道中的气体在滑移区域(Kn≤0.1)内的流动,计算结果包括出口速度剖面、通道中心压力分布以及质量流率等,与理论结果及其他实验结果符合得很好.还模拟了180°弯曲通道中的气体流动.结果表明,滑移速度的存在抑制了边界层的分离,因此在弯曲处不存在漩涡.计算结果还表明,弯道的存在显著影响了气体的质量流率.