Integrated computational chemistry system for catalysts design

The understanding of valuable catalytic and adsorptive properties of heterogeneous catalysts at atomic and electronic levels is essential for the design of novel catalysts. Computer simulation studies can significantly contribute to provide a rational interpretation of the observed experimental results and suggest modification of new catalysts. Our recent work on the application of integrated computer simulation methods to investigate the structure and catalytic properties of solid surfaces including zeolites, transition metals and their oxides have been reviewed in this paper. We have emphasized the effectivity and applicability of integrated computer simulation system to solve the problems in a variety of targets of industrial and academic importance.     

Vapor-liquid equilibria of binary mixtures containing methane,ethane, and carbon dioxide from molecular simulation

TheNpT + test particle method is used in order to predict vapor-liquid equilibria of the mixtures methane + ethane, methane + carbon dioxide, and carbon dioxide +ethane by molecular simulations. The pure-component molecular models were fitted to the experimental vapor pressures and saturated liquid densities in previous papers, which used the same simulation method for the determination of the phase equilibria. For each binary mixture the two unlike interaction parameters were determined from one experimental excess volume and one excess enthalpy. Based on these molecular models the vapor-liquid phase equilibria were calculated for each mixture at three temperatures. Comparison of the pressure-composition data with experimental results shows the high predictive power of this molecular based procedure. This statement is confirmed by additional comparisons of the pressure-composition diagrams and the pressure-density diagrams with results from equations of state.     

Flexibility and binding affinity in protein–ligand,protein–protein and multi-component protein interactions: limitations of current computational approaches

The recognition process between a protein and a partner represents a significant theoretical challenge. In silico structure-based drug design carried out with nothing more than the three-dimensional structure of the protein has led to the introduction of many compounds into clinical trials and numerous drug approvals. Central to guiding the discovery process is to recognize active among non-active compounds. While large-scale computer simulations of compounds taken from a library (virtual screening) or designed de novo are highly desirable in the post-genomic area, many technical problems remain to be adequately addressed. This article presents an overview and discusses the limits of current computational methods for predicting the correct binding pose and accurate binding affinity. It also presents the performances of the most popular algorithms for exploring binary and multi-body protein interactions.     

New Concepts and Applications in the Macromolecular Chemistry of Fullerenes

A new classification on the different types of fullerene‐containing polymers is presented according to their different properties and applications they exhibit in a variety of fields. Because of their interest and novelty, water‐soluble and biodegradable C₆₀‐polymers are discussed first, followed by polyfullerene‐based membranes where unprecedented supramolecular structures are presented. Next are compounds that involve hybrid materials formed from fullerenes and other components such as silica, DNA, and carbon nanotubes (CNTs) where the most recent advances have been achieved. A most relevant topic is still that of C₆₀‐based donor‐acceptor (D–A) polymers. Since their application in photovoltaics D–A polymers are among the most realistic applications of fullerenes in the so‐called molecular electronics. The most relevant aspects in these covalently connected fullerene/polymer hybrids as well as new concepts to improve energy conversion efficiencies are presented. The last topics disccused relate to supramolecular aspects that are in involved in C₆₀‐polymer systems and in the self‐assembly of C₆₀‐macromolecular structures, which open a new scenario for organizing, by means of non‐covalent interactions, new supramolecular structures at the nano‐ and micrometric scale, in which the combination of the hydrofobicity of fullerenes with the versatility of the noncovalent chemistry afford new and spectacular superstructures.     

纳米材料的分子自组装合成述评

简要介绍了分子自组装技术的基本原理,概述了一些常见纳米材料的自组装合成方法,并例举了四种典型纳米材料（纳米管、多孔物质、自组装膜、有机／无机纳米复合体）合成化学的研究现状,通过与传统合成法的对比,指出自组装合成可以方便地实现结构和性能的预期调控,具有其它手段无可取代的优越性。     

基于分子尺度的沥青材料设计

基于分子尺度的沥青材料设计是指利用多尺度分子模拟预测沥青材料的性能,指导制备符合高性能要求的沥青材料。分子尺度的设计方法主要有量子力学方法、蒙特卡洛方法和分子动力学方法。总结了沥青质模型、沥青模型、量子力学和分子模拟在沥青材料性能预测和设计中的应用,重点介绍了改性沥青材料常用物理力学性质的模拟计算方法及相关研究成果。     

钱学森与材料设计

扼要地介绍了近20年来著名科学家钱学森积极倡导和有力推动的关于\"材料设计\"的思想、 理论、层次、方法和体系。经历届\"八六三\"计划专家组的努力,\"材料设计\"己列入国家 级新材料发展计划,并取得了可喜的成果。