Gas-liquid phase coexistence and finite-size effects in a two-dimensional Lennard-Jones system

The gas-liquid phase coexistence in a two-dimensional Lennard-Jones system is investigated using Maxwell construction method together with molecular dynamics simulations.The results of phase coexistence in different truncations of the potential are compared with data obtained from the literature,and the corresponding critical properties calculated.The crossover from Ising-like to mean field behavior is observed and confirmed as the temperature approaches the critical point from below.Performing simulations on systems with different sizes,we find that a finite size effect is more significant than those shown in most of the previous results,and a lower critical temperature is obtained when the full extent of this finite size effect is considered.     

化学势对模拟计算单壁碳纳米管储氢的影响

对计算化学势的Widom测试粒子方法进行了改进.采用改进后的Widom测试粒子方法和周期边界流体系统的压力算法,研究开放系统的化学势随压强的变化,给出了具体的函数关系,并证明了其正确性.在此基础上,通过巨正则蒙特卡罗模拟,仔细地分析了化学势对模拟计算单壁碳纳米管储氢的影响.计算结果表明,化学势的偏差对模拟计算单壁碳纳米管储氢有着非常显著的影响.     

粘弹性效应对高分子混合物相分离动力学的影响

采用双流模型考察了粘弹性效应对二元高分子复杂流体相分离动力学的影响。发现高分子混合物的两组分粘弹性相同时，相分离形态与简单二元流体类型，即非临界组成时少数相呈分散相，临界组成时呈双连续相，散射函数呈单峰；但相区域增长指数比简单二元流体混合物的增长指数小得多。另一方面，对于高分子混合物的两组分存在粘弹性反差的情况，非临界组成时出现相反转，并导致相区域的增长指数变大，临界组 成时出现一种持久的海绵状结构，相区域增长指数反而下降。同时由于网络结构的出现导致散射函数出现双峰和肩形峰，表明有两种特征尺寸，此时用全程圆平均的散射函数来求增长指数将失去意义，应双峰分开处理或采用界面轮廓线统计的方法来计算增长指数。     

二元流体临界相平衡的研究进展

二元流体临界体系相平衡的研究是临界流体科学与技术发展的重要组成部分,临界流体技术作为一种新型高效绿色化工技术,在许多重要工业领域显示出了巨大的应用前景.从二元流体临界相平衡的理论进展、实验进展和模拟进展等方面进行了概述总结,发现近临界点的热力学数据不够完善,应该进一步研究二元流体临界相平衡远离平衡态的耗散理论的普适性.     

微膨胀床反应器内气液分布设备性能数值模拟

用VOF数值模型方法,对适用于上流式微膨胀床反应器内的气液分布设备进行了数值模拟研究,并与实验结果进行了对比。考察了气液分布设备对气液两相的分布作用,包括分布器内的动态流动特征和流动形态。同时考察了气泡的大小、上升速度、压力降随着表观气液速的变化规律。结果表明：(1)选用VOF数学模型,可以清晰准确的模拟出气液分布器的动态流动特性和气液分界面,可以指导气液分布器的优化设计;(2)气泡的上升速度随着表观气速和表观液速的增大而增大;气液分布器出口气泡的直径随着表观气速的增大而增大,随着表观液速的增大而减小;截面平均气含率随着表观气速的增大而增大,随着表观液速的增大而减小;气液分布器的压降则随着表观气速的增大而减小,随着表观液速的增加而增大;(3)相对于表观液速的变化,气液分布器对表观气速的变化敏感度更高,表观气速更影响分布器的工作负荷。     

含真空贡献的3种味道的QM模型的手征相变

首先对夸克凝聚作平均场近似得到热力学势,并利用PV正规化在热力学势中产生收敛的真空贡献,重新确定模型参数,然后通过热力学势的平衡方程得出凝聚随温度和化学势的变化,并通过凝聚和相图说明真空贡献对手征相变的影响.结果表明,零化学势下,真空贡献的加入会使凝聚溶解变慢,相变分界线对应的温度和化学势也更高,而增大mσ会使凝聚溶解变慢.     

冠状动脉系统的复杂动态与混沌控制

研究两类冠状动脉系统:N型与S型.利用Melnikov方法,得到两类系统在参数条件下产生Smale马蹄意义上的混沌的阀值.通过数值模拟,不仅可以证明理论分析的正确性,同时显示出理想的分支图形和更多新的复杂动力学行为.数值模拟包括相图、势能图、同宿分支曲线和分支图,通过这些较直观地反映出系统随周期激励外力强弱变化的动态特性、复杂性和非线性特征,揭示了系统的分支形式以及通向混沌运动的道路.最后对系统的混沌运动状态进行了有效的控制.     

煤层气井气体对有杆泵排采的影响

依据气液两相流理论,建立煤层气井气水两相井液进泵运动规律的数学模型,给出适应于煤层气井泵充满度的算法,通过求解井液进泵的数值模型及仿真分析,得到煤层气井不同工况下抽油泵内液面和泵充满度的瞬时动态变化规律,以及泵充满度与冲次、泵入口气液比、泵入口压力等参数间的相互关系。利用余隙容积系数与泵内压强的关系和气体压缩膨胀的多变特性,分析出低沉没度下泵发生气锁的条件并给出预防措施。结果表明:降低冲次、减小余隙容积和泵入口气液比以及增大沉没压力可以有效提高泵的充满度,而且泵入口气液比对泵效的影响尤为显著;考虑抽油泵余隙内自由气体的作用后,随着余隙容积系数的增加,泵的充满度逐渐降低。     

苏里格气区盒8段流体包裹体特征及古压力恢复

以鄂尔多斯盆地苏里格气区盒8段为研究对象,通过对流体包裹体的观察、测温、测盐及组分分析等方法,厘定了流体包裹体的产状及气液比,结合埋藏史恢复了流体包裹体均-温度,并通过状态方程恢复储层古压力.研究表明,甲烷、饱和烃、CO2包裹体在愈合裂隙与石英加大边中均有发育,气液比随着油气运移距离的增大逐渐降低.石英加大边中油气的捕...     

Simulation of mesoscale interfacial properties using the lattice Boltzmann method

We derive the mesoscopic interparticle potentials from macroscopic thermodynamics for van der Waals, Redlich-Kwong, and Redlich-Kwong-Soave equations of state and find that all these potentials are very similar to the Lennard-Jones potential. To in-vestigate the interfacial property at the mesoscale level, we incorporate free energy functions into the single-component multiphase lattice Boltzmann model and obtain the saturated density coexistence curves and interface mass density profiles across the interface using this method with different equations of state. The simulation results accurately reproduce the properties of equilibrium thermodynamics. Numerical results for single-component phase transitions indicate that a bubble-growth process is obtained and the equilibrium phase diagram is achieved at a given temperature. Bulk free energy, the interfacial energy coefficient, and other properties of nonequilibrium thermodynamic parameters, which are used to examine interfacial properties, are obtained in these simulations, and all these parameters are found to obey irreversible thermodynamics.     

二元液系气—液平衡相图实验体系的绿色选择

就几种微毒的完全互溶液平衡相图实验体系的折光率—组成标准曲线、气—液平衡温度—组成相图进行了研究,筛选出了适宜学生实验的微毒微污染的异丙醇—乙醇二元液系,实现了绿色化学实验教学。     

An effective way for determining the transition points in lattice QCD at finite temperature

The transition points of lattice quantum chromodynamics(QCD) with two degenerate flavors of Wilson quarks at finite temperature T and small imaginary quark chemical potential μ are determined by using the reweighting technique.Under the positive fermion determinant,i.e.,the chemical potential is pure imaginary,the simulations are performed at hopping parameter κ = 0.165.The comparison between the reweighting technique and the conventional point-by-point scanning method is presented.The results prove that the reweighting technique is an effective and efficient method in investigating the critical phenomenon.     

顶吹搅拌液相流体的水模实验与数值模拟分析

采用水模型和VOF数学模型对浸没式气体顶吹搅拌液相流体分别进行实验与数值模拟,分析在不同喷吹条件下气泡在液相中的形变、运动及液相流体的流场特性。结果表明,随着气流量和喷管浸入液面深度的增加,气-液混合区域分布范围逐渐扩大,液面波动更剧烈;气流量越大、喷管浸入液面越深、液相温度越高,气泡运动对液相流体内部的搅拌作用越强,流体内部扰动越剧烈,液相流场域中的流场速度越大,其中,当气流量为2.0m3/h、喷管浸入液面深度为340mm时,其液相流场速度最大值达到1.18m/s。     

贮热材料多元醇PE-TAM二元体系相图

利用差热分析(DTA)及变温红外光谱技术测定了季戊四醇-氨基异丁基三醇(PETAM)二元体系的相图.研究表明,在该相图中存在两个低共熔点和一个转晶点.多元醇分子在低温时的有序和高温时的无序是影响二元体系不同相间互溶度的重要因素.     

水平气液两相变质量分层流动模型

由于水平井筒和常规水平管道中气液两相流动的相似和差别 ,可以预知常规水平管流的流型转变机理及压降计算方法 ,对于井筒流动来说就需要进行修正或扩展 .根据气液两相界面波的迅速成长机理 ,考虑了管壁入流或出流的影响 ,得到水平井筒气液两相变质量流动分层流向非分层流流型转变的判别方法 .并对气、液两相分别应用质量守恒方程和动量守恒方程 ,考虑管壁存在入流或出流对于分层流流型压降的影响 ,得到水平井筒气液两相变质量流动分层流流型的压降计算方法 .     

Modeling and Simulation of a Gas-Liquid Coupling Excitation-Induced Cavitation Bubble

A gas-liquid coupling excitation mode is proposed and the gas-liquid excitation experimental system is developed. Air from pulse generator is mixed with liquid,through which the generated cavitation bubbles can strip contaminants adhered to the pipe inner wall rapidly. The kinematics equation of the bubble inside the hydraulic oil is established and the numerical simulations are carried out. The influential factors such as gas pressure, excitation frequency,initial bubble radius and fluid viscosity are analyzed.The results show that the cavitation will evolve from steady state to transient state with the increasing gas pressure and initial bubble radius. The pulse generator frequency has a slightly effect on the growth of the bubble radius,and the breakup time of the bubble is shortened with the rising frequency. Similarly, the increasing viscosity of liquid has minimal impact on cavitation effect,which can weaken the growth and the collapse of the bubble. Moreover,the temperature inside the cavitation bubble is investigated,indicating that the instantaneous temperature inside the bubble increases with the rising gas pressure. Once the gas pressure is raised to a certain value greater than the fluid static pressure, the instantaneous temperature inside the bubble will rise sharply. So, it can be concluded that the gas-liquid coupling excitation-induced cavitation process is controllable, and some theoretical basis of the new excitation mode is presented,which is expected to be applied in the online cleaning of the complex hydraulic system.     

气液两相内混式油喷嘴混合室内压力特性的实验研究

以压缩空气和变压器油为工质，对气液两相内混式油喷嘴混合室内压力特性进行了实验研究．研究结果表明，对于结构已确定的油喷嘴，影响混合室内压力的运行因素主要是油压（p1)，气压（p2)及两者差值（p1-p2)．实验测得了相同雾化气压下不同油压时混合室内压力的变化值，并利用数理统计的方法，整理出了这种油喷嘴混合室内压力随油压变化的关系式．从统计关系式及实验数据相关线图的比较可以看出，两者的变化关系是非线性的．实验还测得了在相同油压条件下不同雾化气压时，混合室内压力随气压的变化值，整理出了混合室内压力随气压变化的关系式．从统计规律及实验数据相关线图分析比较看出，两者的关系近似为线性关系。     

Ammonia borane at high pressures

Ammonia borane has received tremendous research attention in the past decade because of its potential for chemical hydrogen storage. This paper reviews recent studies about the behavior of ammonia borane at high pressures. While much work is still needed to comprehensively understand the pressure influence on this molecular crystal, a phase diagram based on the available experimental and theoretical data is constructed. Raman spectroscopy studies indicate five transitions upon compression up to 65 GPa at ambient temperature. Diffraction experiments and theoretical studies demonstrate that three of these transitions are first-order phase transformations in the sequence of I4mm-Cmc21-P21-（different） P21, and two are iso-structural. A low-temperature phase（Pmn21） and a high-temperature high-pressure phase（Pmna） are also recognized.     

系统参数对自激振动系统动力学稳定性的影响

为了研究机床进给系统的黏滑运动特性,建立了基于Stribeck摩擦模型的具有代表性的质体-弹簧-传送带摩擦自激振动模型.利用李雅普诺夫稳定性判据对自激振动系统的平衡点进行了稳定性分析,获得了系统的临界失稳速度,又经过理论公式推导出了系统的临界黏滑速度.从数值仿真得到的相图和Poincare截面图可以看出,随着系统进给速度、阻尼和传动刚度的增大,动、静摩擦差值的减小,系统的黏滞运动持续时间变短,即系统的稳定性增强;低速状态下的自激振动分为黏滑和纯滑动两个阶段,且均为准周期运动;系统进给速度是影响系统稳定性的主要参数.     

Stability of the body-centred-cubic phase of iron in the Earth's inner core

Iron is thought to be the main constituent of the Earth's core, and considerable efforts have therefore been made to understand its properties at high pressure and temperature. While these efforts have expanded our knowledge of the iron phase diagram, there remain some significant inconsistencies, the most notable being the difference between the 'low' and 'high' melting curves. Here we report the results of molecular dynamics simulations of iron based on embedded atom models fitted to the results of two implementations of density functional theory. We tested two model approximations and found that both point to the stability of the body-centred-cubic (b.c.c.) iron phase at high temperature and pressure. Our calculated melting curve is in agreement with the 'high' melting curve, but our calculated phase boundary between the hexagonal close packed (h.c.p.) and b.c.c. iron phases is in good agreement with the 'low' melting curve. We suggest that the h.c.p.-b.c.c. transition was previously misinterpreted as a melting transition, similar to the case of xenon, and that the b.c.c. phase of iron is the stable phase in the Earth's inner core.