描述混合物固液相变的两个近似模型

 提出了描述混合物固液相变的两个近似模型：混合相模型和等效物质模型。通过对304钢的计算和比较表明，由两个模型计算得到的结果与直接利用304钢的材料参数计算得到的结果相符合。     

混合物质原子结构的自洽场计算

基于含温有界Hartree-Fock-Slater相对论自洽场平均原子模型,应用体积相加原理,计算混合物质的原子结构.给出了求解混合物的Thomas-Fermi方程以及自洽场原子结构的方法,并就一些计算结果作了讨论. 关键词： 混合物 原子结构 Thomas-Fermi模型     

梯度理论用于制冷剂混合物表面张力的计算

表面张力是重要的热物性数据,特别对于沸腾和凝结换热的计算是必不可少的。目前国际上已商业化使用或已提出的潜在的环保工质,有多种为HFC混合物,尤其是HCFC-22和R502的替代物。本文应用梯度理论,提出了可用于计算HFC混合物表面张力的模型,给出了混合物相互作用因子关联式的新形式,新模型可以在广阔的温度范围内较高精度地再现实验数据,计算精度可以满足工程应用的需要。     

一种计算氩等离子物态方程的简单模型

将Thomas-Feimi统计模型电离势的数值结果进行函数逼近，给出一个便于近似数值求解的解析表达式和计算电离度的近似计算方法，计算了Ar元素LTE情况下的电离度和物态方程，结果与Saha模型的计算结果和实验结果符合较好.所提出的简单模型也适用于计算混合物物态方程，可以在电磁发射技术领域中的强电离等离子体中有广阔的应用前景. 关键词： 等离子体 物态方程 电离势 电离度     

天然气组元及其混合物的黏度计算

本文利用自由体积理论(FVT)并结合相关混合规则建立了一种可以预测天然气组元及其混合物黏度的计算模型。在对实验数据进行收集整理的基础上,通过对实验数据的回归计算确定了9种天然气基础组元的FVT模型参数,模型计算结果与实验数据之间的平均绝对相对偏差(AARD)小于2.8%。针对天然气组元的二元及多元混合物,本文利用FVT结合适当的混合规则对其黏度进行了预测,模型计算值与实验数据之间的AARD小于7.41%。     

混合物物态方程的计算

 在采用体积相加原理计算混合物物态方程的基础上,建立了一种物理模型确定混合物温度。根据混合物中各组分温度和压强平衡条件,采用压强-密度迭代方法计算给出混合物物态方程,编制了两种组分的混合物物态方程计算程序。为检验建立的温度模型的合理性及程序的有效性,分析了不同密度、温度状态的氢（H2）和钨（W）组成的混合物状态参量,计算了以下情形及其组合情形的混合物物态方程：H₂和W以不同质量比混合;质量比固定,单组分状态不同;温度区间和密度区间不同。研究表明:实际应用中在建立的混合物温度模型基础上确定的混合物物态方程是合理的。     

二元系统气液临界曲线的分类和计算

 分析报道了二元混合物的气-液临界曲线的测定方法和基本类型。运用从硬球模型得出的、适用于高温高压的状态方程，计算了6个体系的临界曲线，并与实验值比较，得到了令人满意的结果。     

烃类混合物的McAllister三体模型通用化

McAllister三体模型的关联性限制了其拓展应用,本文在搜集文献中14类系列型烃类混合物黏度实验数据的基础上,拟合得到了其模型参数。分析发现,McAllister三体模型的两个待定参数(v_(12)与v_(21))与等效沸点(T_(bij))及实验温度(T)间存在一定的规律,由此获得了模型参数的定量推算关系,进而建立了一种具有预测同系列烃类混合物黏度的通用化McAllister三体模型。将新模型的计算结果与实验值进行比较表明,对于所有二元体系的总体平均相对偏差为0.79%,最大相对偏差为7.22%。     

高密度流体He+H2混合物物态方程研究

选择高密度流体He H2混合物作为研究对象，用Ree混合规则和van der Waals单组分流体变分微扰理论加量子力学一级修正模型编制计算程序。作为对计算模型及其程序的检验，首先用已有的α-exp-6优化势参数，计算了T=300K的He H2混合物的等温相平衡线，得到了与实验值和分子动力学(MD)数值模拟一致的结果，然后进一步计算了0～60GPa和50～7000K压力温度范围内的流体He H2混合物(He H2分别为1：1、1：3、3：1摩尔比)的高压物态方程。与Monte-Carlo模拟数据所进行的比较表明，在低温下，量子力学修正对热力学量的计算是重要的。     

气粒混合物非灰辐射特性合并宽窄谱带K分布模型

气粒混合物辐射问题具有全场性、非灰性、耦合性等特点,准确预估高温燃气/粒子非灰辐射特性是非常重要的。本文将合并宽窄谱带K分布模础(CWNBCK)与离散坐标法(DOM)结合,开展了非灰气粒混合物辐射换热问题的模拟工作,分别验证了一维和三维情况下应用该模型的准确性,给出不同工况下的热流源项、壁面热流或辐射热流等。结果表明:该模型能够给出与SNB模型精度基本相同的结果,考虑其计算效率的提高,可以在工程实际中应用该模型计算非灰气粒混合物辐射换热。     

地层油气的相平衡热力学研究

地层油气的相平衡热力学研究王利生（北京理工大学化工学院北京１０００８１）关键词混合规则，状态方程，油藏流体，相平衡１链状分子的普遍化范德华配分函数链状分子的转动和振动运动会受阻于其它分子的运动，因而其配分函数中的转动和振动贡献与温度、密度均有关，被分...     

Polar molecule dominated electrorheological effect

The yield stress of our newly developed electrorheological (ER) fluids consisting of dielectric nano-particles suspended in silicone oil reaches hundreds of kPa, which is orders of magnitude higher than that of conventional ones. We found that the polar molecules adsorbed on the particles play a decisive role in such new ER fluids. To explain this polar molecule dominated ER (PM-ER) effect a model is proposed based on the interaction of polar molecule-charge between the particles, where the local electric field is significantly enhanced and results in the polar molecules aligning in the direction of the electric field. The model can well explain the giant ER effect and a near-linear dependence of the yield stress on the electric field. The main effective factors for achieving high-performance PM-ER fluids are discussed. The PM-ER fluids with the yield stress higher than one MPa can be expected.     

The simplest model of adsorption of molecules with different orientations in adlayer on the stepped surface

In this article we have constructed and studied using the Monte Carlo and transfer-matrix techniques the simple lattice gas models of self-assembled monolayer, which consists of molecules with different orientations in the adlayer on the stepped surfaces. It was shown that in the case of adsorption of complex molecules the surface heterogeneity of stepped type leads to a great variety of ordered structures comparatively with homogeneous one. The constructed models fairly well reproduce the main features of real SAMs consisting of molecules with different orientations with respect to interface and the model ordered phases are also analogues to the structures of real SAMs.     

Quenching of the fluorescence of solutions of complex molecules by nonradiative transfer of electronic-excitation energy to a saturable acceptor

The study puts toward a theoretical model describing the fluorescence parameters for concentrated solid solutions consisting of complex molecules of two types (donor-acceptor) with nonradiative transfer of electronic-excitation energy with intense pulse excitation. Consideration is given to the dynamics of quenching of the luminescence of the donor molecules due to transfer of electronic-excitation energy to the acceptor molecules. Numerical results are presented in the form of approximation formulas. To whom correspondence should be addressed. Belarusian State University, 4, F. Skorina Ave., Minsk, 220050, Belarus. Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 66, No. 5, pp. 652–656, September–October, 1999.     

Multiple lump molecules and interaction solutions of the Kadomtsev–Petviashvili I equation

In this paper, a modified version of the solution in form of a Gramian formula is employed to investigate a new type of multiple lump molecule solution of the Kadomtsev–Petviashvili I equation. The high-order multiple lump molecules consisting of M N-lump molecules are constructed by means of the Mth-order determinant and the non-homogeneous polynomial in the degree of 2N. The interaction solutions describing P line solitons radiating P of the M N-lump molecules are constructed. The dynamic behaviors of some specific solutions are analyzed through numerical simulation. All the results will enrich our understanding of the multiple lump waves of the Kadomtsev–Petviashvili I equation.     

Coupled harmonic oscillator models of carbon monoxide adsorbed on stepped,platinum surfaces

Harmonic oscillator models are used to explain recent experimental data on infrared absorption by CO molecules adsorbed on two stepped platinum surfaces. These data reveal only a lower frequency band at low coverage and only a higher frequency band at high coverage. Both bands exist over a range of intermediate coverages. The data are explained by a coupled-dipole model which includes the effects of electronic polarizability, the tilted orientation of CO molecules at step sites, and the electric field enhancement at step sites. The lower-frequency band is associated with CO molecules adsorbed on step sites and the higher-frequency band is associated with two-dimensional islands consisting of both step and terrace CO. The model explains the observed variation of frequency and intensity with coverage for CO adsorption on Pt(533) and Pt(432) surfaces. The model calculations indicate that the wavenumber for a single, linearly bonded CO molecule is about 9 cm⁻¹ higher on a terrace site than on a step site.     

Self-localization of excitons in a periodically modulated molecular medium

Electromagnetic field propagation is analyzed in a one-dimensional Bragg grating consisting of periodically arranged linear molecules making up a resonant medium. Dye J-aggregates and conjugated polymers are considered as examples of the medium. Both adiabatic and nonadiabatic dynamics of the acoustic waves generated by electromagnetic field in the system are examined. The effects of exciton-phonon and exciton-phonon-photon interactions on the band structure and formation of self-localized excitations are examined on various time scales. A new mechanism for controlling bandgap parameters in a bistable regime is described. Some effects of electromagnetic-field nonuniformity on generation of phonons in molecules and exciton self-localization are investigated.     

Soliton Molecules,Asymmetric Solitons and Hybrid Solutions for(2+1)-Dimensional Fifth-Order Kd V Equation

Soliton molecules were first discovered in optical systems and are currently a hot topic of research. We obtain soliton molecules of the(2+1)-dimensional fifth-order Kd V system under a new resonance condition called velocity resonance in theory. On the basis of soliton molecules, asymmetric solitons can be obtained by selecting appropriate parameters. Based on the N-soliton solution, we obtain hybrid solutions consisting of soliton molecules,lump waves and breather waves by partial velocity resonance and partial long wave limits. Soliton molecules,and some types of special soliton resonance solutions, are stable under the meaning that the interactions among soliton molecules are elastic. Both soliton molecules and asymmetric solitons obtained may be observed in fluid systems because the fifth-order Kd V equation describes the ion-acoustic waves in plasmas, shallow water waves in channels and oceans.     

药物小分子穿越磷脂双层膜输运过程中的时滞效应

本文基于扩散动力学,建立了一种新的药物小分子穿越磷脂双层膜输运的理论模型,研究药物小分子穿越磷脂双层膜输运的动态过程,考察药物小分子跨膜输运过程中的时间延迟(时滞)效应。研究发现,药物小分子在数分钟内穿越磷脂双层膜各区域进入细胞,由于时滞效应,穿膜过程呈现了周期性演化特性。当药物小分子数量增加到一定程度,磷脂分子层会出现微小孔,让积累的药物小分子快速通过。通过分析模型中各参数的敏感性,我们还发现,药物小分子在磷脂双层膜内不同区域的扩散特性,以及输运过程的时滞性,都会对药物小分子穿越磷脂双层膜的动力学有较大程度的影响。理论结果符合模拟、实验观测,进一步深刻揭示了药物小分子穿越磷脂双层膜的穿膜特性,可为设计确切的疗法药物提供必要的参考和新方案。     

A new dynamic model for heterogeneous traffic flow

Based on the property of heterogeneous traffic flow, we in this Letter present a new car-following model. Applying the relationship between the micro and macro variables, a new dynamic model for heterogeneous traffic flow is obtained. The fundamental diagram and the jam density of the heterogeneous traffic flow consisting of bus and car are studied under three different conditions: (1) without any restrictions, (2) under the action of the traffic control policy that restrains some private cars and (3) using bus to replace the private cars restrained by the traffic control policy. The numerical results show that our model can describe some qualitative properties of the heterogeneous traffic flow consisting of bus and car, which verifies that our model is reasonable.