高温高压下NaCl热力学特性的分子动力学模拟

欲了解固体物理和地球内部特征就要弄清固体在高温高压的热力学特性，而碱金属卤化物的研究有利于在实验室难以接近的高温高压条件下建立金属氧化物的相转变模型。文中应用分子动力学方法模拟NaCl离子晶体的高压熔化、高温高压下热力学参数，如热容、等压体膨胀系数、等温体模量、Gruneisen参数等。     

常压下固态KNO2热力学性质的密度泛函理论研究

采用密度泛函理论结合准谐德拜模型研究常压下300~725 K间KNO₂立方结构的热力学性质,重点分析常压下定压热容、定容热容、熵、德拜温度、体膨胀系数、平衡体积和体弹模量随温度的变化.结果显示,常压下计算的定压热容随温度的变化与实验数据符合较好,而计算的熵与实验数据相差较大.计算得到KNO₂的平均体膨胀系数约为1.837 8×10^-5K^-1,常温下(300 K)KNO₂的德拜温度约为667.13K.     

二级相变理论和Lifshitz条件不成立的论证

系统的自由能是序参量的泛函。在二级相变点附近,自由能密度是序参量及其关联项的幂次展式。按本文给定的方法,无论关联项是定域还是非定域的,由对自由能的一级变分等于零,都能求得表示平衡态位形的序参量。在求解过程,必须将序参量进行傅氏变换,这与序参量以系统对称群的基函数展开是一致的,由此对二级相变中对称改变进行了分析。利用变分法中极值的充要条件(或充分条件),我们讨论了二级相变过程中状态的稳定性条件。由于我们对自由能求极值时没有略去关联项,因此不存在Lifshitz的对称改变限制条件。这里强调指出:实质上,Lif     

液晶近晶C相的统计理论

采用格胞模型,由自由能极小导出了分布函数满足的积分方程。定义了分子取向序参量、质心位置序参量及两者耦合的序参量。选用适当的两体势,求得分布函数近似解和相应自由能表达式。由此知S_C—S_A相变可以是二级相变,也可以是一级相变。对TBBA,TB8A和NOBA的倾斜角和序参量随温度变化,以及相变点附近熵变和热容量,作了数值计算。还计算了TBEA和4-n-alkoxybenzylidene-4′-aminozobenzens同系物的相变温度随分子链长度的变化。结果与实验相符。 关键词：     

高温高压下闪锌矿相GaN结构和热力学特性的分子动力学研究

利用分子动力学方法和Buckingham经验势模型对重要半导体材料GaN立方闪锌矿相的晶格常数、相变压力(从闪锌矿到岩盐结构)、热膨胀、等温体模量、定压热容等结构和热力学特性在300—3000K的温度范围和0—65GPa的压力范围内进行了研究.研究表明，闪锌矿相GaN常态下的结构和热力学参数的模拟结果与实验数据及其他理论结果相符.同时在所选作用势模型可靠性检验的基础上，对等温体模量、定压热容诸非谐性参量在高温高压下的热力学行为进行了预测.所得结果在材料科学等领域的研究中具有一定的应用背景和参考价值. 关键词： GaN Buckingham势 分子动力学模拟 高温高压     

U_(1-x)Pu_xO_2热膨胀性质分子动力学模拟研究

基于部分离子势函数的分子动力学方法,研究了U_(1-x)Pu_xO_2(x=0.07,0.15,0.25和0.5)在300—3000 K温度范围和0—1.5 GPa下的热力学性质,研究发现,在等压和不同温度下,随着钚(Pu)比率的增加,U_(1-x)Pu_xO_2的晶格常数线性减小,线性膨胀系数有所增大,等温压缩系数减小,通过拟合得到了零压下U_(1-x)Pu_xO_2晶格常数和线膨胀系数随Pu比率变化的经验表达式。     

相互作用对玻色气体热力学性质及稳定性的影响

根据由赝势法得到的非理想玻色气体的自由能和状态方程，研究了相互作用对凝聚温度的影响.从热力学角度揭示了存在引力作用时定压热容量、等温压缩系数、定压膨胀系数的反常热力学特性.研究了引力作用下玻色气体系统的不稳定性，给出了不稳定性的温度判据和粒子数密度判据. 关键词： 相互作用 玻色气体 热力学性质 不稳定性判据     

二维3态Potts量子系统的保真度与序参量

二维无限正方格子上的量子3态Potts模型是发生一级相变还是二级相变?通过运用无限纠缠投影对态(i PEPS)算法,在进行数值模拟时任意选取初态,能得到二维无限正方格子上的3态Potts模型的三个不同的简并基态波函数,这些简并的情况是由自发对称性破缺引起的.首先,揭示了在二维系统中自发对称性破缺引起的相变可以运用单点基态保真度的分叉来研究,也反映了在二维系统中约化保真度同样有一个分叉行为;再者,还提出了二维系统的普适序参量以及多分量的复数局域序参量的行为来尝试研究二维3态Potts模型,共同确定系统发生的量子相变的临界点及其类型.即基于i PEPS算法,从单点基态保真度、约化保真度、普适序参量以及局域序参量的角度,来研究3态Potts模型的量子相变,其为一级相变.     

二维３态Potts量子系统的保真度与序参量

二维无限正方格子上的量子3态Potts模型是发生一级相变还是二级相变?通过运用无限纠缠投影对态算法(iPEPS),在进行数值模拟时任意选取初态,能得到二维无限正方格子上的3态Potts模型的三个不同的简并基态波函数,这些简并的情况是由自发对称性破缺引起的.首先,揭示了在二维系统中自发对称性破缺引起的相变可以运用单点基态保真度的分叉来研究,也反映了在二维系统中约化保真度同样有一个分叉行为;再者,还开创性提出了二维系统的普适序参量以及多分量的复数局域序参量的行为来尝试研究二维3态Potts模型,共同确定系统发生的量子相变的临界点及其类型.即基于iPEPS算法,从单点基态保真度、约化保真度、普适序参量以及局域序参量的角度,来研究3态Potts模型的量子相变,其为一级相变.     

二维３态Potts量子系统的保真度与序参量

二维无限正方格子上的量子3态Potts模型是发生一级相变还是二级相变?通过运用无限纠缠投影对态 (iPEPS) 算法,在进行数值模拟时任意选取初态,能得到二维无限正方格子上的3态Potts模型的三个不同的简并基态波函数,这些简并的情况是由自发对称性破缺引起的.首先,揭示了在二维系统中自发对称性破缺引起的相变可以运用单点基态保真度的分叉来研究,也反映了在二维系统中约化保真度同样有一个分叉行为;再者,还提出了二维系统的普适序参量以及多分量的复数局域序参量的行为来尝试研究二维3态Potts模型,共同确定系统发生的量子相变的临界点及其类型.即基于iPEPS算法,从单点基态保真度、约化保真度、普适序参量以及局域序参量的角度,来研究3态Potts模型的量子相变,其为一级相变.     

有限温度下一维Hubbard模型的化学势泛函理论研究

通过数值方法求解了有限温度下一维均匀Hubbard模型的热力学Bethe-ansatz方程组,得到了在给定温度和相互作用强度情况下,比热c、磁化率χ和压缩比κ随化学势μ的变化图像.基于有限温度下一维均匀Hubbard模型的精确解,利用化学势(μ)-泛函理论研究了一维谐振势下的非均匀Hubbard模型,给出了金属态和Mott绝缘态下不同温度情况时局域粒子密度n_i和局域压缩比_κi随格点的变化情况.     

Elasticity of a magnetic lattice near the magnetic critical point

The isothermal elastic constants and the coefficient of anomalous thermal expansion of a magnetic lattice are discussed. The spin system is described by the Ising model with an exchange coupling depending on lattice spacing. A behavior of the elastic constants and the coefficient of thermal expansion is found which is in qualitative agreement with experiments. The isothermal compressibility remains positive nearT _c and no thermo-mechanical instability occurs (which would lead to a first-order phase transitions), in contrast to earlier theories.     

Photoacoustic detection of phase transitions with a resonant piezoelectric scheme with extreme sensitivity to small volume changes

Resonant piezoelectric photoacoustic detection is demonstrated to be a sensitive tool for the determination of phase transitions. A model is presented that describes the changes in the signal expected during phase transitions when resonant detection is used. The technique is applied to the study of first-order martensitic diffusionless transformations in copper-based shape-memory alloys. The model takes into account the signal changes arising from two sources. One behaves like an effective change in the heat capacity, and arises due to the enthalpy of the reaction, and the other can be described as an effective change in the thermal expansion coefficient, and arises from the volume change during the transformation. Due to the relative high frequency used (around 20 kHz), the transformation lags behind the temperature oscillations, yielding a phase shift in the acoustic signal as the transformation temperature is passed. The relative sign of the phase angle and amplitude as the transformation proceeds is an indication as to whether the signal arises from volume changes or heat exchange (enthalpy). Huge signals from very small volume changes (smaller than 0.5%) were observed.     

借助集团展开的超辐射热力学

N原子-单模辐射场相互作用系统当作相互作用准玻色子-光子系统并处理作巨正则系综.系统热力学势的明显表达式应用集团展开得到，某些热力学量按通常的热力学公式导出.数值计算和图示表明了这个超辐射系统的热力学行为，在超辐射态临界线上和其他地方出现的奇异性揭示了在此合作系统中存在第二类相变换. 关键词：     

Infrared spectroscopy and ultrasonic velocimetry as a tool for probing conformational flexibility of proteins

Abstract

Because of the crucial importance of structural fluctuations for function and stability of proteins, there is a strong interest for the relationships between structural fluctuations, the parameters of protein denaturation and the kinetics of H/D-exchange. Structural fluctuations can be described by volume and entropy fluctuations and these quantities are accessible via the isothermal compressibility, the thermal expansion and the isobaric heat capacity.

Our aim is to present the principal problem concerning the experimental procedures to answer those questions using lysozyme and α-lactalbumin. Whereas the transition parameters and the kinetics of the H/D-exchange were obtained using FTIR spectroscopy, the adiabatic compressibility was obtained by a combination of ultrasonic velocimetry and densitometry. It could be shown that the stability of the investigated proteins is correlated with reduced volume fluctuations. The expected direct correlation between H/D exchange rates and structural fluctuations could not be seen and it is assumed that the interactions are more complex than from the intuitive point of view.     

Thermodynamic and magnetic properties of LaSn3

Thermal expansion coefficient between 77 and 900K, isothermal compressibility in the 0–80 Kbar pressure range, magnetic susceptibility between 77 and 1300 K and heat capacity at constant pressure in the 20–300 K temperature range were determined for the LaSn₃ compound. From the experimental data, the specific heat at constant volume was calculated and the thermal dependence of the Debye's parameter θ_D was obtained. The electron contribution to the heat capacity was also determined from the high temperature data. The magnetic properties confirm that there is no evidence of the existence of a magnetic moment localized on La atoms, in contrast with a previous report and in agreement with the general assumptions. A little anomaly found in the expansion coefficient, in the isothermal compressibility and in the specific heat is discussed in terms of a lattice order-disorder phenomenon.     

Thermal expansion of La3S4 at low temperatures

The thermal expansion of the superconductor La₃S₄ has been investigated on a single crystal by a capacitive method between 1.6 and 14 K. The relative length change shows a well pronounced second order phase transformation near 8.05 K, which is caused by the superconducting transition. From the calculated linear thermal expansion coefficient we determine the pressure coefficient of the transition temperature and of the thermodynamic critical field as well as the thermodynamic critical field itself. Furthermore we estimate the electronic, phononic and total Grüneisen parameters. These parameters have been used to discuss on the basis of the McMillan equation the reason for the increase of the transition temperature under pressure.     

GaP相变及热力学性质的理论研究

利用基于密度泛函理论的第一性原理方法研究了闪锌矿和氯化钠结构的GaP的相变及热力学性质.对两种结构的能量体积曲线做公切线,得到了从闪锌矿到氯化钠结构的相变压力约为26.2GPa,与实验结果一致.通过准谐德拜模型得到了不同温度下体积和热膨胀系数与压强的关系,以及不同压强下热容与温度的关系.     

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.