可编程序计算器对热分析模拟数据的联机处理

可编程序计算器处理化学实验数据已有报道,但却是脱机处理的非模拟数据。模拟数据通常用计算机通过模/数转换器联机处理。利用可编程序计算器,也可以通过模/数转换器联机处理模拟数据。本文以进口日本的热分析仪及其所带之电子数据处理系统和SX-350可编程序计算器,对热重分析(TG)曲线、示差扫描量热(DSC)曲线模拟数据进行联机处理。设计了两个程序,其处理精度为±1%左右。     

固体比表面与孔径分布的测定 Ⅱ.电子计算机计算孔径分布

从固体的吸附等温线开始,基于各自的理论和公式,编制计算孔径分布的程序,多数是用Fortran语言编写的。1978年等用Algol-60语言编制。但对于用双气路色谱法,从最原始的实验数据到最后作出计算和绘出孔径分布图的程序还未见报导。应用严继民等推导的公式编制的程序也未见报导。孔径分布的计算是费时间和易出差错的工作。严继民、张启元编制了计算用的数据表,缩短了计算时间。但工作量仍很大。我们采用BASIC语言编制了计算机程序。大大地缩短计算时间。BASIC语言便于人机对话,     

煤浆气化过程数学模型的探讨——复杂反应系统平衡组成的计算

本文对煤浆气化过程中复杂反应的化学计量关系及平衡组成计算进行了探讨。建立了电子计算机用数学模型及程序。在已知进料组成和气化条件的情况下,从热力学数据即可计算平衡组成,计算结果与实验值符合较好。     

载流床粉煤气化器计算机模拟研究

在前人大量工作的基础上,初步建成了载流床煤气化反应器模拟的计算机程序系统——CPSCG(computer program System for coal Gasification)。程序系统由四部分组成;1.气化器模拟计算程序;2.内壁温度及壁中温度场分布计算程序;3.气化模型参数估算程序及4.模拟法最优化程序。其中模拟程序为系统的核心、壁温计算程序应用有限单元法。与模拟程序一道,对内壁温度进行了准确地模拟,从而使散热损失的计算更为可靠。参数估算程序的建立可以根据一些实验数据来估计模拟型中的各个参数,它是整个反应器模型准确可靠的工具。模拟法最优化过程程序可以根据模拟计算,为我们提供最优操作的参考。     

用于实际气体的FORTRAN计算程序

本文根据J.D.Vander Waals气体状态方程式(P+aN~2/V~2)(V-bN)=NRT给出一个计算单一实际气体P、V、T、N的程序。用FORTRAN语言编制,结构简单,通用性强,用户可随时查找所需要的气体常数值a和b值,不必花时间到别处查寻这些常数。本程序中使用DATA语句把34种气体的a、b值赋给了一个双精度变量数组,并设有整型变量,便于用户在实验条件改变时需要重新计算原来那个量或别的量时,可利用整型变量来控制再次进行选择。从输入数据到输出结果,只需20秒钟,几分钟内可得到许多组计算结果。本程序除了可以计算单一实际气体外,对不同种气体的a、b采取数学组合后,可用来计算混合实际气体。     

pH-电位法测定配合物稳定常数的计算程序

本程序适用于处理pH-电位法的实验数据,计算二元及多元配合物稳定常数。它具有如下功能:数据从键盘输入;数据从文件输入;参数修改;实验数据修改;计算和描绘滴定曲线;描绘各配合物百分含量与pH关系的     

用蒙特卡罗程序对HPGeγ谱仪做能谱模拟和探测效率计算

利用蒙特卡罗方法的MCNP程序对HPGeγ谱仪探测系统建模,做能谱模拟和放射性标准土壤的探测效率计算,并与实验测量能谱相比较。由此得出结论,用MCNP程序不仅可以获得与实验相同特征的γ能谱,而且对探测效率的计算结果与实验结果符合程度较为理想。     

微机控制离子色谱仪自动操作与数据处理系统

用转换器和ＩＢＭＰＣ／ＸＴ微机与Ｄｉｏｎｅｘ２０２０ｉ型离子色谱仪连接组成自动控制与数据处理系统，转换器由８０３１及８２５５等芯片组成，其功能是采集数据和转送数据，软件由汇编及Ｃ语言编制。这套新系统增加了注入／记录同步，分级梯度淋洗，自动连续进样等功能以及很强的数据处理能力。     

用PC-1500计算机处理分析数据

用BASIC语言编写的程序,在PC-1500计算机上运行,可用于分光光度法、原子吸收光谱法、发射光谱法和其它需要通过回归分析绘制工作曲线的数据处理。程序包括标准点可疑值自动舍弃、多项式拟合回归分析、绘制工作曲线、计算、打印分析结果,以及在已知多项式系数情况下分析结果的计算,见图1。     

X-射线粉晶衍射谱图的计算机模拟

编写了一个FORTRAN程序,用于从单晶结构计算粉晶X射线衍射数据,并进一步用ORIGIN软件绘制出粉晶衍射图谱,选择了13个代表性经典化合物进行计算,结果与粉晶卡片上的实验数据相当一致,本文模拟方法,即可弥补粉晶图谱缺乏的不足,也可用于]校验粉晶衍射实验结果的可靠性。     

Dichroism of absorption and polarization of phosphorescence of molecules of the closed form of nitrobenzospirothiopyran

The spectral-polarization characteristics of absorption and phosphorescence of molecules of the initial form of nitro-substituted indolinospirobenzothiopyran were studied in oriented polyethylene films and in solutions with different polarity. An oscillator model of the electron transitions responsible for the formation of absorption and luminescence spectra was suggested. It was established that the principal differences in the spectral and photophysical properties of the compound studied and its oxygen-containing analog are associated with the fact that the electronegativity of the S atom is lower than that of the O atom. Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 6, pp. 1143–1146, June, 1997.     

非那雄胺合成工艺改进

非那雄胺能抑制5α-还原酶的活性,明显降低二氢睾酮水平,是一种治疗良性前列腺增生的有效药品。该合成工艺以甾烯酮酸为原料,将其与氯化亚砜反应,无须分离即与叔丁胺反应得17β-酰胺化合物,再氧化开环,环合,氢化,脱氢合成了非那雄胺。经元素分析、IR、1HNMR、13CNMR、MS分析表征了其结构。该法无须使用昂贵的2,2-二吡啶二硫化物和剧毒药品苯亚硒酸酐,且以乙酸铵代替氨气,降低了对设备的要求和腐蚀,更适用于工业生产。     

Determination of heats of detonation and influence of components of composite explosives on heats of detonation of high explosives

The heats of detonation of 20 simple high explosives and explosive mixtures were determined by means of an adiabatic detonation calorimeter designed by the authors. The results indicated that the performance of the instrument was reliable and the experimental data were very accurate. For explosive mixtures, there was a linear accumulative relationship between the heats of detonation of the explosive mixture and its components. Accordingly, the heats of detonation of explosive mixtures could be calculated directly from the heats of detonation of simple explosives and the characteristic heats of other components. The experiments showed that the gold or brass shell of the cylindrical charge could be substituted by a thick-walled porcelain shell, which had the advantage of cheapness.

     

Synthesis of phenolic components of Grains of Paradise

Two vanilloids, (5E)-8-(4-hydroxy-3-methoxyphenyl)oct-5-en-4-one (1) and 4-[3-hydroxydecyl]-2-methoxyphenol (2), isolated from the dried seeds of Grains of Paradise (Aframomum melegueta), were synthesized; the latter compound was made as the S-enantiomer and the material derived from the seeds was found to be a 1:1.7 mixture of the R and S isomers. The synthetic route used should allow the preparation of analogs having extended alkyl chains and consequently different lipophilicity, and 3, a homolog of 2, was also prepared.     

Summary of development of the theory of stability of colloids and thin films

In this review, the research of the author in the field of colloidal systems is summarized. The factors influencing colloidal stability are systematized and analyzed. Examples are presented to illustrate the practical utilization of the theory of stability of colloids and thin films.This review was prepared on the basis of the works of the author, which were awarded the State Premium for 1991 in the field of science and technology, chemistry section.Institute of Physical Chemistry, Russian Academy of Sciences, 117915 Moscow. Translated from Izvestiya Akademii Nauk, Seriya Khimicheskaya, No. 8, pp. 1708–1717, August, 1992.     

Study of hydration of two cements of different strengths

Main hydration products of two cement pastes, i.e. CSH-gel, portlandite (P) (and specific surface S) were studied by static heating, and by SEM, TEM and XRD, as a function of cement strength (C-33 and C-43) hydration time (th) and subsequent hydration in water vapour.Total change in mass on hydration and air drying, M_o, increased with strength of cement paste and with hydration time. Content of water escaping at 110 to 220°C, defined as water bound with low energy, mainly interlayer and hydrate water, was independent on cement strength but its content increased with (th). Content of chemically bound (zeolitic) water in CSH-gel, escaping at 220-400°C, was slightly dependent on strength and increased with (th). It was possibly derived from the dehydroxylation of CSH-gel and AFm phase. Portlandite water, escaping at 400-500°C, was independent on cement strength and was higher on longer hydration. Large P crystals were formed in the weaker cement paste C-33. Smaller crystals were formed in C-43 but they increased with (th). Carbonate formated on contact with air (calcite, vaterite and aragonite), decomposed in cement at 600-700^oC. It was high in pastes C-33(1 month) and C-43(1 month), i.e. 5.7 and 3.3%, respectively; it was less than 1% after 6 hydration months (low sensitivity to carbonation) in agreement with the XRD study showing carbonates in the air dry paste (1month), and its absence on prolonged hydration (6 months) and on acetone treatment. Water vapour treatment of (6 months) pastes or wetting-drying increased this sensitivity.Nanosized P-crystals, detected by TEM, could contribute to the cement strength; carbonate was observed on the rims of gel clusters.This revised version was published online in November 2005 with corrections to the Cover Date.     

氯氧化镁生成热的研究

用氧化镁氯化镁水溶液制备了8水合氯氧化镁[nMg(OH)2·MgCl2·8H2O], 并测定了其在盐酸中的溶解热, 实验结果表明, 氯氧化镁溶解热与n值呈线性关系, 根据溶解热求出5Mg(OH)2·MgCl2·8H2O和3Mg(OH)2·MgCl2·8H2O的生成热分别为-7727.1和5888.1kJ·mol^1^-。     

Thermodynamics of the formation of oxosulfides of rare-earth elements

The enthalpies of solution of several oxosulfides of rare-earth elements and the high-temperature enthalpies of oxosulfides and oxosulfates of lanthanum and yttrium were measured using solution calorimetry and high-temperature microcalorimetry techniques. Standard enthalpies of formation and some thermodynamic properties of oxosulfides and oxosulfates were calculated. Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 2 pp. 294–297, February, 1997.     

探究“铁的锈蚀条件”实验创新设计

设计了铁的锈蚀实验,说明了铁钉的处理方法,增加了温度、酸、碱的影响条件,实现了铁跟蒸馏水及空气中氧气快速反应而生锈,使实验在5 min左右就能够得到准确的结果。