计算机与应用化学
計算機與應用化學
계산궤여응용화학
COMPUTERS AND APPLIED CHEMISTRY
2015年
2期
183-187
,共5页
Material Studio%腐蚀与防护%缓蚀剂%应用
Material Studio%腐蝕與防護%緩蝕劑%應用
Material Studio%부식여방호%완식제%응용
Material Studio%corrosion and protection%corrosion inhibitors%application
Materials Studio是为材料科学与结构化学领域研究工作者用于在计算机上运行的一款多功能的实用模拟软件。许多的化学研究者使用Material Studio软件对缓蚀剂的缓蚀性能和机理进行理论评价、模拟和计算，通过Material Studio软件的计算结果，可表示出在金属表面的有机缓蚀剂分子的物理和化学行为，解释在金属表面的缓蚀剂分子的吸附、成键和形成膜的微观粒子过程，为深层次探讨缓蚀剂的结构和功效之间的关系和缓蚀机理提供了充足的条件。本文介绍了Material Studio (MS)软件近些年在腐蚀与防护中的对缓蚀剂缓蚀行为和缓蚀机理中的应用研究现状，综述了其在氨基酸类、咪唑啉类和其他类型的缓蚀剂中Material Studio (MS)软件的使用状况，阐述了Material Studio (MS)软件在腐蚀与防护中研究中起到的关键性作用，并展望了其在未来化学研究中的重要作用。
Materials Studio是為材料科學與結構化學領域研究工作者用于在計算機上運行的一款多功能的實用模擬軟件。許多的化學研究者使用Material Studio軟件對緩蝕劑的緩蝕性能和機理進行理論評價、模擬和計算，通過Material Studio軟件的計算結果，可錶示齣在金屬錶麵的有機緩蝕劑分子的物理和化學行為，解釋在金屬錶麵的緩蝕劑分子的吸附、成鍵和形成膜的微觀粒子過程，為深層次探討緩蝕劑的結構和功效之間的關繫和緩蝕機理提供瞭充足的條件。本文介紹瞭Material Studio (MS)軟件近些年在腐蝕與防護中的對緩蝕劑緩蝕行為和緩蝕機理中的應用研究現狀，綜述瞭其在氨基痠類、咪唑啉類和其他類型的緩蝕劑中Material Studio (MS)軟件的使用狀況，闡述瞭Material Studio (MS)軟件在腐蝕與防護中研究中起到的關鍵性作用，併展望瞭其在未來化學研究中的重要作用。
Materials Studio시위재료과학여결구화학영역연구공작자용우재계산궤상운행적일관다공능적실용모의연건。허다적화학연구자사용Material Studio연건대완식제적완식성능화궤리진행이론평개、모의화계산，통과Material Studio연건적계산결과，가표시출재금속표면적유궤완식제분자적물리화화학행위，해석재금속표면적완식제분자적흡부、성건화형성막적미관입자과정，위심층차탐토완식제적결구화공효지간적관계화완식궤리제공료충족적조건。본문개소료Material Studio (MS)연건근사년재부식여방호중적대완식제완식행위화완식궤리중적응용연구현상，종술료기재안기산류、미서람류화기타류형적완식제중Material Studio (MS)연건적사용상황，천술료Material Studio (MS)연건재부식여방호중연구중기도적관건성작용，병전망료기재미래화학연구중적중요작용。
Material Studio (MS) is a multi-purpose utility simulation software can be used for running on computers of the research worker in the fields of materials science and structural chemistry. Theoretical evaluation、simulations and calculations for the corrosion inhibiting performance and mechanism of inhibitors used the Material Studio (MS) software, by the results of Material Studio (MS) software calculate, physical and chemical behaviours can be indicated of the molecular of organic corrosion inhibitors on the surface of the metal. Explain the process of adsorption、bonding and forms membrane of microscopic particles on the surface of the metal, this provides the relationship between the structure, efficacy and inhibition mechanism of the inhibitors with deeper analysis for sufficient conditions. This paper introduce application and research status quo of Material Studio (MS) software in the corrosion and protection in recent years, summarize the condition of use of Material Studio (MS) software in the amino acids, imidazoline type and other types of corrosion inhibitors,explain the key role of Material Studio software (MS) in corrosion and protection research, it also prospects its important role in the study of chemistry.
