European Association for Chemical and Molecular Sciences

Chronicle

European Association for Chemical and Molecular Sciences     

Molecular Thermodynamics for Chemical Process Design

Thermodynamic properties are essential for quantitative process design to produce chemical products. Caloric properties are required for heat balances, but these properties are usually available or estimated easily. More important—and often much more difficult to estimate—are the chemical potentials of components in mixtures; it is these potentials which determine phase equilibria, as required for separation operations, and chemical equilibria, as required for chemical reactors and for separation operations based on chemical reactions. Molecular thermodynamics is an engineering-oriented science for calculating the desired chemical potentials from a minimum of experimental data. This applied science, based on classical and statistical thermodynamics, yields chemical potentials through models that are based on molecular physics and physical chemistry. Selected examples are cited to illustrate the applicability of molecular thermodynamics: group-contribution methods for obtaining chemical potentials in highly nonideal mixtures as required for distillation-column and process-safety design; equation of state for precipitation of uniform-sized crystals from supercritical fluids; molecular-orbital calculations to guide process development for alternatives to environmentally dangerous chlorofluorohydrocarbons; molecular-simulation calculations for separation of gas mixtures with porous adsorbents; equilibria in two-phase aqueous systems for separation of protein mixtures; and, finally, extended polymer-solution thermodynamics to guide synthesis of hydrogels suitable for protein recovery from soybeans and for novel drug-delivery devices.     

与生命科学相关专业的化学基础课程的与时俱进

探讨与生命科学相关专业的化学基础课程为适应新形势的发展需要应该进行的调整与改革     

分子工程和化学工程

分子工程从分子水平研究产品的设计和开发以及过程的设计和开发问题,在化学工程领域中,是一个活跃的前沿。它的重要基础是分子结构与热力学性质、传递性质以及反应动力学性质之间的定量关系。研究这些关系分别是分子热力学、分子传递现象和分子反应动力学的任务。本文着重讨论它们的进展。     

化学环境编码与分子相似度计算

分子相似度方法主要用于药物分子设计中先导化合物的选取及化合物物理、化学性质的预测,这种方法所依据的原理是：相似的化合物结构将具有相似的化学及物理性质［‘,’1．将已知具有某种性质的化合物的结构（常称为探针化合物）与诸多化合物进行比较,由此得到与之相似的化合物,这种邻近化合物有可能在分子设计中做先导化合物．近年来已报道过多种化合物相似度的计算方法,可粗略的归为以下几类：（l）结构碎片法［‘’‘j;（2）拓扑指数法卜·“;（3）量子化学方法［’,’j．本文提出一种新的化学环境编码方法,该方法有别于结构碎片…     

环境科学中的化学问题环境水质学中的几个化学前沿问题

本文讨论环境化学学科的范畴、组成及特色。介绍环境水质科学技术中与微界面水质过程有关的几个前沿热点, 诸如水体颗粒物、有毒化学品、悬浮沉积物、无机高分子絮凝剂等的发展概况及核心内容。