分离过程第3组分分子设计的一种新策略

提出一种新的基于基团贡献法设计并筛选选择性分离第 3组分的计算机辅助分子设计策略 ,推出由预选基团构成目标分子时必须遵循的组合方式表 ,对Gani等首创的同类设计方法做了补充和改进 ,并编制了相应的设计软件。应用本设计方法和设计软件 ,能从预选基团出发设计得到所有组合可能的目标分子 .列举了几个设计实例 .     

基于UNIFAC基团贡献法的计算机辅助分子设计

本文论述了一种基于UNIFAC基团贡献法的计算机辅助分子设计方法。该方法采用UNIFAC模型中的基团概念,借助计算机技术来设计合成分子。主要涉及基团的分类和表征、基团的预选和可行分子结构的合成,同时本文编制了相应的分子设计程序。     

一种简化的萃取溶剂分子设计方法

本研究提出一种新的萃取溶剂分子设计策略，首先以溶剂选择性为标准预选官能团，缩小分子设计的范围；再应用遗传算法对预选出的官能团进行组合，设计出符合要求的萃取溶剂分子。采用本设计的方法模拟计算了两个萃取溶剂设计实例，获得了令人满意的效果。     

萃取溶剂分子设计的官能团预选

提出一种萃取溶剂分子设计中预选官能团的新方法,可以有效地缩小分子设计问题的规模。这种方法首先将分子体系中分子相互作用能的概念推广到官能团溶液,再联系UNIFAC法的相互作用参数,得到官能团预选的分子判据;然后结合Gan i的官能团预选经验规则,最终使萃取溶剂分子设计的官能团预选问题得到较好的解决。     

结合图论和基团贡献法的非均相共沸精馏挟带剂设计

非均相共沸精馏挟带剂的计算机辅助分子设计(CAMD)由分子合成、分子筛选及分子确认3个环节递进构成。在分子合成环节,预选基团,限定合成分子的基团总数及类型,基于图论原理实现由基团到分子的自动合成。在分子筛选环节,依据基础物性筛选指标形成基础分子库,输入待分离物系,采用非均相共沸物形成判据筛选出若干候选分子。在分子确认环节,由非均相共沸温度及组成、挟带剂的汽化热等参数组成模糊综合评判函数,实现分子排序,从而输出一组较优挟带剂。以乙酸-水物系、乙腈-乙酸乙酯物系为例,得到了相应设计结果,与文献结果进行了对比。研究表明该方法及所编程序具备可靠实用性,可为近沸程及共沸混合物分离过程的开发与设计提供先导性支持。     

基团贡献法分子设计研究的进展

利用基团贡献法可预测化合物的性质,还能用于化合物的计算机辅助分子设计(CAMD).本文论述了基于基团贡献法CAMD的基本原理,以及在溶剂和聚合物等领域分子设计的应用,对分子设计的计算方法也作了简单的介绍.随着绿色溶剂和新型聚合物材料需求的增加,基团贡献法CAMD将大有应用前景.     

基于高阶基团贡献法与COSMO-SAC模型的溶剂设计方法

提出了一种基于高阶基团贡献法与类导体屏蔽片段活度系数模型（conductor like screening model-segment activity coefficient, COSMO-SAC）的计算机辅助溶剂设计方法（computer-aided molecular design, CAMD）。首先,基于高阶基团贡献法（higher-order group contribution, GC⁺）与COSMO-SAC模型构建GC⁺-COSMO方法,关联分子基团组合与表面屏蔽电荷密度分布[σ-profiles, p(σ)]、分子空腔体积V_c,实现对二者的高通量预测;然后结合基于简化分子线性输入系统（simplified molecular input line entry system, SMILES）的异构体生成算法与GC⁺-COSMO方法实现CAMD技术对异构体的识别及性质区分;最后,通过目标函数与约束方程组成的混合整数非线性规划模型（mixed integer nonlinear programming, MINLP）来建立溶剂设计问题,进一步采用分解式算法优化求解,实现溶剂优化设计目标。基于以上模型和方法开展了狄尔斯-阿尔德（Diels-Alder, DA）竞争性反应溶剂设计,验证了提出的方法的可行性与有效性。     

分子印迹复合物薄膜的制备及其在药物分析中的应用

分子印迹属于一种聚合物,在针对目标分子展开识别时,可以使用的一种聚合物技术.这种技术的主要原理来自模板分子在进行单一运动以及混合运动时会形成复合物.功能单体的周围会有高分子聚合物,使用模板分子可以成功将其脱离,聚合物以及模板分子会利用三维空间形成一种特殊的基团,同时针对模板分子能够进行识别.主要针对分子印迹复合物薄膜在...     

亲水涂料

正201609041亲水涂料组合物及其对含二氧化硅无机表面的亲水处理方法:JP2016 20 461[日本专利公开]/日本:LIXIL Corp.等(Okumura,Yoshihito等).-2016.02.04.-31页.2014/145 542(2014.07.16)题述亲水涂料组合物含有:具有异氰酸酯基团、环氧基团、氨基基团和/或巯基基团和磺酸金属盐,但不具有除分子链末端之外的亲水链段的亲水化合物(A')、极性增塑剂(C')。无机化合物基材表面用处理剂为一种具有异氰酸酯基团、环氧基团、氨基基团和/或巯基基团     

蒸发焓及沸点估算的基团拓扑空间方法

基于传统基团划分方法提出了描述有机化合物分子拓扑结构的新方法,用基团模指数表征基团在分子中的位置,建立了有机化合物物性估算的基团拓扑空间方法.提出了估算正常沸点下蒸发焓ΔH_vb和沸点T_b的表达式,并分别用503种和669种有机化合物拟合出了相应的基团参数.蒸发焓ΔH_vb和沸点T_b估算的平均相对偏差分别为0.962%和1.40%.与广泛应用的其他方法进行比较,结果表明本方法具有更高的准确度和可靠性.     

铝塑复合软包装材料干式复合的工艺控制

介绍了铝塑复合软包装材料干式复合及其工艺流程,从配胶工艺、复合工艺及熟化工艺三个主要方面对干式复合的工艺控制进行了分析和要求阐述,以有助于得到高的复合质量。     

考虑不确定汽电需求的蒸汽动力系统优化设计

蒸汽动力系统优化设计不仅要保证系统全周期总费用最小,还要保证系统具有一定可操作性应对各种不确定变工况影响。本文提出了同时考虑汽电需求确定性多周期变化以及燃料、电力价格,汽电需求不确定性变化的蒸汽动力系统优化设计策略,专门提出不确定变化参数对优化目标及约束的影响以及数学表达,建立混合整数线性规划(MILP)优化模型进行求解,并应用于某石化企业蒸汽动力系统优化设计。实例设计结果表明,与按照传统策略设计结果相比,应用本文提出的考虑不确定参数的设计策略获得的优化方案,具体设计了针对不确定因素实现而对应的运行调度安排,降低年总费用,保证系统安全稳定运行,实现经济性和可操作性综合最优。     

Gas absorption with large heat effects in packed columns

The system of design equations recently proposed by Treybal for adiabatic packed absorbers has been tested experimentally for ammonia absorption. Examination of temperature profiles and solute recoveries measured in a 6 in. packed column indicated effective interfacial areas for non-isothermal absorption to be larger than those found by Shulman for isothermal absorption. A modification of Shulman's interfacial area relationship, giving good agreement between measured and predicted recoveries and temperature profiles, is proposed. A convenient algorithm for computer solution of the design equations is described.     

基于模块模拟器的多目标过程综合解算策略

多目标过程综合可归结为一个多目标混合整数非线性规划(MOMINLP)的求解,求解难度较大,以往研究所采用的过程模型多为基于方程的简化模型,难以指导复杂过程的最优设计。在模块模拟器Aspen Plus上建立了一个基于多目标遗传算法的过程综合求解策略,该策略包括3个层次,即模拟层、综合层和决策层。3个层次间通过接口程序进行数据和信息传递。对模拟计算错误进行了处理,避免影响优化结果。实例表明三层次求解策略适用性强,所得结果能够反映过程的本质规律,可为设计符合可持续发展的过程系统提供依据。     

Optimal design of chemical processes involving parameter uncertainty

The strategy for optimal design of chemical processes involving parameter uncertainty is studied from the viewpoint of the statistical decision theory. A strategy which is more complicated but more suitable than those so far recommended by a few authors is proposed. It is also suggested that the design experiences become storable in a quantitative fashion by introducing the proposed method.     

Inverse Response Compensation and Control Optimization of Incineration Plants with Energy Production

A detailed analysis of municipal waste incineration plant, brings to light several typical operational problems such as the inverse response of the steam flowrate produced with respect to a waste feed flowrate variation. In fact, when the waste load is increased, it is generally presumed that the steam flowrate will increase since the burnable material available has increased. However, the waste temperature and moisture content correspond to an initial heat requirement that can reduce the combustion temperature. With such behavior a simple feedback control structure generates unacceptable oscillations of the controlled variable, which seriously compromise the stability of the process itself. This paper will try to address, to discuss and to solve the inherent problems related to the synthesis of a compensation control algorithm. A design for an improved control structure will be proposed through the use of a detailed dynamic simulation model of the incineration unit. Finally, this control strategy implemented on-line in an Italian municipal waste plant, through the interaction between a personal computer and a Digital Control System (DCS) device, will provide the experimental closed-loop data to be compared with the theoretical ones and will make it possible to check the robustness and the effectiveness of the proposed configuration.     

An adaptive refined grid search strategy for assessing operational flexibility and application on refrigerant selection

A novel adaptive refined grid search strategy is developed for representative characterization of process feasible region boundaries and accurate estimation of its hypervolume. In particular, a linked list data structure adopted from the field of computer science is used to maintain the grid connectivity information. A uniform perturbation scheme is used to refine the search only near the boundaries. The volumetric flexibility index (FI_V) is calculated directly from a summation of feasible hypercubes in the grid, without the need to apply shape reconstruction techniques. The proposed adaptive grid search strategy can capture complex region shapes with reduced sampling costs and without randomness, increasing reproducibility. Operational flexibility is optimized traditionally at a process scale. A case study on refrigerant selection is presented to demonstrate that the developed strategy can be combined within a computer-aided molecular design framework for operational flexibility optimization at the molecular scale.     

颗粒堆积现象的计算机模拟

颗粒堆积现象的计算机模拟是为能经济地、有铲地分析和优化不同材料如陶瓷、水泥、医药、粉末冶金、聚合物等的性能，并为设计先进材料朝代一种行之有效的手段，近15年来该领域研究的评述表明颗粒堆积现象模拟，尤其在动态过程方面已取得了一些进展。有些计算机模拟软件已应用于模拟如陶瓷和混凝土的颗粒堆积过程，离散元方法也成功地被应用于模拟过程中。另外，为了简化现有的计算机模拟过程，有关专家用一维Monte Carlo方法来取代复杂的三维方法，同时讨论了现有的颗粒堆积过程模拟方法所存在的问题和局限性。     

Sequential statistical design strategy in a kinetic study of propylene oxidation

A sequential design strategy was used to direct an experimental kinetic study of propylene oxidation over bismuth molybdate. Two statistical criteria were used to design experiments. The first is a joint criterion for the dual problem of model discrimination and parameter estimation which was proposed by Hill et al. (1968), but which to the best of our knowledge has not been tested in an experimental program. Using this joint criterion design, it was demonstrated that both the objectives of model discrimination and precise parameter estimation were effectively accomplished. After model discrimination had been achieved, a design strategy for further improvement in parameter precision was found, as expected, to be effective for that purpose.