费萨姆工艺无水氨精馏塔的模拟计算

本文以ＮＨ３－Ｈ２Ｏ系统Ｇｉｂｂｓ自由能、熵、焓和汽液相平衡的热力学模型为基础，用松弛法进行了无水氨精馏塔的模拟计算。改变无水氨采出比、回流比（直汽量）和进料板位置均影响蒸馏效果。     

冶金过程中复杂夹杂物和钢液化学平衡计算

本文提出一个同温冶炼过程中预测非金属夹杂物沉淀的计算机程序。本研究中，多元硅酸盐溶体的Ｇｉｂｂｓ自由能由基于统计热力学的晶胞模型来计算，该晶胞模型按照氧与周围的阳离子构成的对称和非对称晶胞来描述硅酸盐熔体结构，假定高温冶炼时认与非金属夹杂物平衡，钢液中氧化物元素的活度由Ｗａｇｎｅｒ交互作用系数来计算，利用本程序可以估计炼钢时沉淀的非金属氧化物的成分，为调整冶炼工艺和提高产品质量提供指导，进一步可计     

催化合成水杨酸甲酯的热力学计算与分析

利用Benson基团贡献法计算了水杨酸甲酯的热力学数据△_fH~θ和C_p,对甲醇和水杨酸催化合成水杨酸甲酯反应体系进行了热力学分析,通过对反应自由能变化△,G、平衡常数K_p以及水杨酸的平衡转化率的计算分析,结果表明该反应为吸热反应,其吉布斯自由能变化为负值,水杨酸甲酯可以得到较高的转化率,为催化合成水杨酸甲酯的研究提供了热力学数据。     

SiC高温氧化的热力学研究

本文运用自由能最小法研究了Ａｒ－Ｃ－Ｈ－Ｏ－Ｓｉ体系的化学平衡，以国际流行的广义简约梯度软件ＧＢＧ２为优化模型编制了求解复杂化学平衡的软件ＺＧＲＧ计算表明ＺＧＲＧ具有很好的收敛性能，对Ａｒ－Ｃ－Ｈ－Ｏ－Ｓｉ体系的计算表明，ＳｉＣ从活性氧化向惰性氧化的转变分压（Ｐｏ２，ＰＨ２Ｏ）随温度的增加而增加，同时本文还将计算结果与其他研究者的实验结果进行了比较，并对造成计算值与实验值差异的原因进行了分析。     

晶格形变能对GaAS—InAs固溶体溶解度的影响

由Ｇａ－Ｉｎ－Ａｓ三元系的热力学分析结果，计算了ＧａＡｓ－ＩｎＡｓ赝二元系相图，讨论了由外延法生成这类化合物时，外延产物发生的晶格弹性形变对ＧａＡｓ和ＩｎＡｓ互溶度的影响。计算结果表明，晶格弹性形变有使溶解度间隙区缩小，甚至消失的效应。     

晶格形变能对GaAs－InAs固溶体溶解度的影响

由Ｇａ－Ｉｎ－Ａｓ三元系的热力学分析结果，计算了ＧａＡｓ－ＩｎＡｓ赝二元系相图，讨论了由外延法生成这类化合物时，外延产物发生的晶格弹性形变对ＧａＡｓ和ＩｎＡｓ互溶度的影响。计算结果表明，晶格弹性形变有使溶解度间隙区缩小，甚至消失的效应。     

通用数字化仪管理软件GDMS的设计与实现

在图形系统中，图形的数字化输入是很重要的功能。ＧＤＭＳ（ＧｒａｐｈｉｃｓＤｉｇｉｔｉｚｅｒＭａｎａｇｅｒＳｏｆｔｗａｒｅ）系统以专业图形元件库、命令库、属性库和语音库为基础，实现了系统组成对用户的开放性，提高了图—数转化效率和准确率。该系统具有通用性，可以作为任何图形系统的图形数字化输入子系统。     

环己烯催化环氧化反应体系热力学参数计算

本文对所研究的催化环氧化反应体系进行了热力学性质的有关分析,采用Joback基因贡献法估算了反应体系中相关组分的恒压热容、生成热和吉布斯自由能等热力学基础数据,并计算了相关反应的平衡常数,为其工业化生产过程的设计提供了相关基础数据。     

Windows GDI编程技术

该文较系统地介绍了Ｗｉｎｄｏｗｓ ＧＤＩ的主要特点，编程技术、绘图函数，最后给出了ＧＤＩ编程的一般步骤，以便Ｗｉｎｄｏｗｓ用户能迅速地利用ＧＤＩ绘制丰富多彩的图形。     

CAD/CAM中的UG菜单生成技术

一、引言随着计算机应用技术的发展及汽车车身设计制造技术水平的不断提高,ＣＡＤ／ＣＡＭ技术应运而生。东风汽车模具厂是国内较早运用ＣＡＤ／ＣＡＭ技术的模具厂家,１９９７年底又５;进了美国ＥＤＳ公司的ＵＧ软件。本文主要叙述如何应用ＵＧ中的用户工具（ＵｓｅｒＴｏｏｌｓ）来生成适合设计者需要的用户界面菜单。ＵＧ是一个通用三维ＣＡＤ／ＣＡＭ软件,用户在具体运用时,为提高工作效率,必须根据本行业、本单位的具体情况对ＵＧ进行二次开发并以适当方式引入ＵＧ图形界面,ＵｓｅｒＴｏｏｌｓ正是ＵＧ留给用户自己组织的一个功…     

Calculation of constrained equilibria by Gibbs energy minimization

The Gibbs energy minimization encompasses active use of the chemical potentials (partial molar Gibbs energies) of the constituents of the system. Usually, these appear at their equilibrium values as a result of the minimization calculation, the mass balance constraints being the necessary subsidiary conditions. Yet, there are several such physico-chemical circumstances where the system is also constrained by other factors, such as surface effects, potential fields or even by chemical reaction kinetics. In this paper a particular method is presented by which constrained chemical potentials can be applied in a multi-phase Gibbs energy minimization. The constrained potentials arise typically from work-related thermodynamic displacements in the system. When Gibbs energy minimization is performed by the Lagrange method, these constraints appear as additional Lagrangian multipliers. Examples of the constrained potential method are presented in terms of the electrochemical Donnan equilibria in aqueous systems containing semi-permeable interfaces, the phase formation in surface-energy controlled systems and in systems with affinities controlled by chemical reaction kinetics. The methods have been applied successfully in calculating distribution coefficients for metal ions together with pH-values in pulp suspensions, in the calculation of surface tension of alloys, and in thermochemical process modeling involving chemical reaction rates.     

Thermodynamics of solid solutions with ordering tendencies

This paper describes a new procedure for the calculation of phase diagrams for quasibinary systems that show ordering phenomena near special stoichiometric compositions. The diagrams are calculated from excess Gibbs energy functions that are modulated in the solid state at the specified stoichiometric compositions by distribution functions of the Gauss type. These ‘Gaussian’ terms consider the contribution of the composition and temperature depending ordering energy to the excess Gibbs energy of the solid solution.

As the solid state is described in this way by a single continuous Gibbs function, the thermodynamic factor for interdiffusion in such quasibinary systems can also be derived as a single continuous function yielding negative values inside the miscibility gaps of the phase diagram.     

通用Gibbs反应器的机理建模和求解方法

Gibbs反应器是一种虚拟设备,它不考虑具体的反应过程和机理,只考虑在达到热力学平衡,即达到质量平衡和能量平衡时Gibbs自由能最小的状态。Gibbs反应器非常适用于反应机理复杂,反应过程众多或者反应机理耦合严重的情况。利用机理建模技术和传统优化方法拉格朗日-牛顿法建立通用的Gibbs反应器模型,用于描述煤制甲醇生产过程硫回收工段的反应过程,并将其结果同Aspen Plus中标准Gibbs反应器的计算结果进行了比较。     

Optimization and calculation of the binary system Al --- Si

A least squares method of optimizing thermodynamic functions has been taken to prepare a data set of the system Al --- Si. Two types of data sets are presented and compared with a former computation of this system. The calculated phase diagram, as well as the enthalpy and the partial Gibbs free energy of the melt, agree well with the experimental data.     

数值方法从热力学数据估算化学反应途径

对于单分子反应系统,根据从自由能所定义的 Liapounov 函数,采用数值计算方法,不经过动力学实验而得到了反应途径,其结果与实验值吻合甚好。应用本方法可以预先估计反应途径,对动力学研究有一定指导意义。     

The thermodynamics of several elements at high pressure

We have used the CALPHAD-compatible equation of state (EOS) based on the explicit Gibbs free energy concept for the solid state of ten important elements: V, Nb, Ta, Mo, W (groups VB and VIB), Pd, Pt (group VIIIB) and Cu, Ag and Au (group IB). The new formulation uses SGTE data for ambient pressure and converges to the quasi-harmonic model at the limit of extreme pressure to calculate the Gibbs free energy as a function of pressure and temperature. The model is based on the available pressure-volume-temperature (PVT) data on the elements and can be usefully extrapolated to extreme pressures. When compared to shock wave data, the modeled EOS holds well, but the fit is not totally satisfactory in the ultrahigh-pressure range. A great advantage of this formulation is that it can be used to calculate thermodynamic properties such as the heat capacity and entropy at very high temperatures and pressures.     

Critical thermodynamic evaluation and optimization of the MnO–SiO2–“ TiO2 ”–“ Ti2O3 ” system

A complete review, critical evaluation, and thermodynamic optimization of phase equilibrium and thermodynamic properties of the MnO–SiO₂–“ TiO₂”–“ Ti₂O₃” systems at 1 bar pressure are presented. The molten oxide phase was described by the Modified Quasichemical Model. The Gibbs energies of the manganosite, spinel, pyrophanite and pseudobrookite and rutile solid solutions were taken from the previous study. A set of optimized model parameters for the molten oxide phase was obtained which reproduces all available reliable thermodynamic and phase equilibrium data within experimental error limits from 25 ^°C to above the liquidus temperatures over the entire range of compositions and oxygen partial pressure in the range of pO₂ from 10⁻²⁰ bar to 10⁻⁷ bar. Complex phase relationships in these systems have been elucidated, and discrepancies among the data have been resolved. The database of model parameters can be used along with software for Gibbs energy minimization in order to calculate any phase diagram section or thermodynamic properties.     

丙烷超临界状态下乙烯淤浆聚合体系组分的物性计算

以生产HDPE过程中丙烷溶剂处于超临界状态下乙烯淤浆聚合过程为研究对象,应用POLYMER PLUS为计算平台,建立含聚乙烯的复杂体系的热力学物性参数的计算方法。通过研究,可见PC-SAFT方程可以准确地计算所研究聚合物系统各组分的热力学物性;处于超临界状态的丙烷的热力学参数可以通过饱和蒸汽压、液相密度以及超临界密度数据拟合得到,且计算丙烷的饱和液相密度和超临界密度的偏差在1.9%以内;聚乙烯的热力学方程参数以及聚乙烯与丙烷的交互参数可以通过聚合物和丙烷在液态和超临界状态时的液相密度拟合得到,计算的聚乙烯和丙烷的混合密度偏差在0.78%以内;应用PC-SAFT方程计算操作条件范围内的聚乙烯热能和聚合热的偏差也在3%以内。