反应焓

介绍一种计算化学反应焓的新方法

A new calculation method for chemical reaction enthalpy

并通过比较各种自旋捕捉剂不同自由基自旋加合物的热力学能量，反应焓变，生成热，确定了较稳定的自旋捕捉剂结构，并通过实验验证了这种结构的稳定性。

Then comparing the variety of different free radical spin trapping agents ' thermodynamic energy of the spin adduct , the reaction enthalpy is to determine a more stable structure among spin trapping agents , which is validated through experiments . 2 .

改善了Mg的活化性能和吸放氢动力学性能，合金的脱氢反应焓略有下降。

The activation properties and de / hydriding kinetics of Mg were improved , and dehydriding enthalpy was slightly lowered .

计算了TRPO萃取Fe（Ⅲ）的反应焓变ΔH，熵变ΔS及表观平衡常数K。

The H , S and apparent equilibrium constant K of the reaction that Fe ( III ) is extracted by TRPO have been calculated .

Lu（Et2dtc）3（phen）的生成反应焓变、摩尔热容和恒容燃烧能测定（英文）

Determination of Enthalpy Change of Reaction of Formation , Molar Heat Capacity and Constant-Volume Combustion Energy of the Ternary Solid Complex Lu ( Et2dtc ) 3 ( phen )

由CPR与HSA反应焓变、熵变，确定CPR与HSA的结合主要是静电引力。

The interaction between CPR and HSA was attributed to static - electricity gravitation which was confirmed by the calculation results of enthalpy and entropy for this reaction .

本文从反应焓、反应熵以及吉布斯自由能等热力学函数，分别讨论了由偏硼酸钠还原制备硼氢化钠反应的可能性。

In this paper , a method for the preparation of sodium borohydride from sodium metaborate was proposed . According to the thermodynamics , the value of enthalpy , entropy , Gibbs free enthalpy , it was discussed the possibility of reduction of sodium metaborate to produce sodium borohydride .

对Fe-C-Ti体系SHS过程中绝热温度和反应生成焓的计算可知Fe含量宜选在30%左右，且TiC也是Fe-C-Ti体系中最稳定的热力学生成相；

By calculating the adiabatic temperature and free enthalpy of Fe-C-Ti system , it shows that the content of Fe should be suitable at 30 % and TiC is also the stable thermodynamical phase of Fe-C-Ti system .

吸附反应的焓变ΔHom和熵变ΔSom均小于零，为放热反应，反应向更有序状态进行；

The thermodynamic standard enthalpy change Δ H ~ o_m and entropy change Δ S ~ o_m of adsorption reaction were both below zero , suggesting that adsorption reaction was an exothermic one and tended to be more in ordered state .

测得萃取反应的焓变及热力学函数均为负值，表明该萃取反应是放热过程。

It shows that this reaction is an exothermal process .

用微机估算单体及其聚合反应的焓与熵

Estimation of Enthalpy and Entropy of Monomer and its Polymerization by Microcomputer

应用微机估算聚合反应的焓与熵&Anderson-Beyer-Watson基团法的推广

The estimation of enthalpy and entropy of polymerization with microcomputer & the extension of anderson-beyer-watson 's group additivity method

用微量热计测定了29815K下水合氯化镧及两个配体在无水乙醇中的溶解焓，两个配体醇溶液的混合焓及不同温度下标题化合物液相生成反应的焓变。

The enthalpy change of formation of the reaction of the title complex in liquid phase were determined by a microcalorimeter .

对常见烯类单体及其聚合反应的焓与熵进行估算，其结果与文献值很接近、操作简单、显示直观。

The results obtained were very close to those recorded in literatures , the operation was easy and the display was direct .

本文提出，多重化学反应自由焓变、平衡常数的一步计算法，可在金属冶炼和诸多化学领域中广泛的应用。

This article introduces one-step calculating method of multi-chemical reactions free enthalpy change and equilibrium constant and its application in metal smelting and other many chemical fields .

前者包括反应自由焓、平衡常数、最大产量、气相分压以及熔盐电解理论分解电压的计算；

The former includes the calculation of reaction free enthalpy , equilibrium constants , maximum output , gaseous phase partial pressure and theoretical decomposition voltage of molten salt electrolysis .

本文研究了凹凸棒石粘土吸附铀的酸度、吸附速率、吸附反应热焓吸附容量等性能，确定了吸附铀的最佳条件。

This paper studies the performances of acidity , adsorption rate , adsorptive reaction heat content , adsorptive capacity of adsorbing uranium by attapulgite clay . The optimum condition for adsorbing uranium is determined .

在B3LYP/6-31G和B3LYP/6-311+G水平上进行了各化合物的能量计算，得到了所设计的各模型反应的焓变和吉布斯自由能变。

The changes of enthalpy and Gibbs free energy were computed at B3LYP / 6-31G and B3LYP / 6-311 + G levels of theory , suggesting that the selected model reactions should be endothermal and approximately reversible .

利用时间分辨光声量热法测量了激光诱导人、牛，猪、马和兔的氧合血红蛋白光解反应的焓变和结构体积变化。

In this paper , the enthalpy and the conformational volume changes induced by laser photo-dissociation reactions of oxy-hemoglobins of mammals , such as human , bovine , pig , horse and rabbit , were investigated by the PAC .

管道中腐蚀产物的热分析表明，在170℃～350℃温度区间，存在一个强放热反应，热焓值H为256.8J／g，该反应可能为FemSn转化为FexOy反应。

Thermal analysis of corrosion product sample shows that a strong exothermic reaction exists between 170 ℃ to 350 ℃, the enthalpy value ( H ) is about - 256 . 8J / g.

温度升高，稀溶液pH值增加，共聚物电离反应的热焓△Hion为198.36kJ／mol；

However , the viscosity of diluted solution will not change much with pH value that increases as temperature goes up . The enthalpy of ionization reaction of the copolymer △ H is 198 . 36 kJ / mol.

在高温抗氧化机理部分中首先从热力学上计算了氧化过程中各反应的生成焓和吉布斯自由能；

The enthalpy and the Gibbs free energy of the possible reaction during the oxidation process were calculated .

很多很多种化合物，利用这些你就可以研究，不计其数的反应的反应焓。

And from that , then you can look at enthalpies of reaction for countless numbers of reactions , right .

换句话说，我们选择了一个，焓零点的约定，这样我们，就可以总是相对于同样的标准，状态写出生成物和反应物的焓。

In other words , we choose a convention for the zero of entropy , so that then we can write entropies of products and reactants always referring to the same standard state .

计算了不同温度和压力条件下二甲醚（DME）氧化羰化合成DMC及DME与CO2反应合成DMC的焓ΔrHm、吉布斯自由能变ΔrGm和平衡常数lnKθ。

The thermodynamic analysis of the synthesis processes was carried out with the emphasis on the calculations of free energy for DMC synthesis from dimethyl ether ( DME ) with CO and O_2 or DME with CO_2 at different temperature and pressure .

还对循环圈中各个反应的反应能，生成焓，相对吉布斯自由能做了计算，计算结果相互协调都说明了Cl-ClO催化循环圈破坏臭氧机理的正确性。

The reactional energy , the enthalpy of formation , and relative Gibbs free energy of the reactions in the Cl-ClO catalytic cycle are calculated exactly , and provided thermodynamics quantities for the reactions in the Cl-ClO catalytic cycle .

在优化结构的基础上用不同的方法计算了催化循环圈内的各个反应的反应能，相对焓和相对吉布斯自由能。

On the basis of optimized structures , the calculated reactional energy , enthalpy of formation , and relative Gibbs free energy of the reactions in the catalytic cycles at different methods are consisted with each other .

结果表明，该环氧树脂与改性液体酸酐的固化反应为放热反应，DSC测定的反应热焓为272～335J/g；

It was shown that curing reaction of this kind of epoxy resin with modified liquid anhydride was an exothermic reaction , and the reaction enthalpy determined by DSC method was 272-335 J / g.

利用热重法对该树脂的热分解动力学过程进行研究，并计算了热分解动力学参数：活化能Ea，指前因子A，反应熵S，反应自由能G，反应焓H。

The heat decomposition of the resin was studied using TG , and its thermo parameters such as activation energy Ea , pre-exponential factor A , entropy of activation S ~ , free energy of activation G , enthalpy of activation H were determined .

结果表明，与气相反应相比，在协同作用下，硫脲氧化反应活化能和反应焓降低了，反应更容易进行。

The results of those reactions show that the reaction activation energy and reaction enthalpy are reduced compared with the reaction in gas phase , indicating the reaction take place easily with the cooperation of water molecules and hydroxyl anion .