Molecular simulation on cement-based materials from theory to application（分子动力学理论在水泥基材料中的应用）
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作者侯东帅
出版社中国科技出版传媒股份有限公司
ISBN9787030625908
出版时间2017-12
装帧精装
开本其他
定价150元
货号9654446
上书时间2024-05-11
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目录
1 Background and Objectives1．1 Introduction1．2 Research Motivation of Atomistic-Scale Simulation1．3 Outline of BookReferences2 Introduction to Modeling of Cement Hydrate at Nanoscale2．1 Formation of the C-S-H Gel2．2 Experimental Characterization of the C-S-H Gel2．2．1 Morphology2．2．2 Ca/Si Ratios2．2．3 Water States2．2．4 Density and Water Content2．2．5 Layered Feature2．2．6 Silicate Polymerization2．2．7 Mechanical Properties2．3 Mineral Analogues of C-S-H Gel2．3．1 Tobermorite2．3．2 Jennite2．4 Models of the C-S-H Gel2．4．1 Models for the Nanostructure and Morphology2．4．2 Models for the Atomic Structure2．4．3 Models Based on Molecular Simulation2．5 Chapter SummaryReferences3 Introduction to Simulation Techniques on the Cement-Based Materials3．1 Introduction to the Molecular Simulation Method3．2 Molecular Mechanics3．2．1 Potential Forms3．2．2 Energy Minimization3．2．3 Elastic Properties3．3 Molecular Dynamics3．3．1 Ensembles3．3．2 MD Algorithm3．3．3 MD Trajectories Analysis3．4 Grand Canonical Monte Carlo （GCMC）3．5 Chapter SummaryReferences4 Modeling the Calcium Silicate Hydrate by Molecular Simulation4．1 Introduction4．2 Computational Details4．3 Experimental Validation of the C-S-H Model4．4 Molecular Structure of C-S-H Model4．4．1 Layered Structure4．4．2 Local Structure of Silicon4．4．3 Local Structure of Calcium Atoms4．4．4 Local Structure of Water Molecule4．5 Mechanical Properties of C-S-H Gel4．5．1 Stress-Strain Relations4．5．2 Chemical Reaction in the Deformed C-S-H Gel4．6 Ca/Si Ratio Influence4．6．1 Model Construction at Different Ca/Si Ratios4．6．2 Molecular Structures at Different Ca/Si Ratios4．6．3 Mechanical Properties at Different Ca/Si Ratios4．7 Chapter SummaryReferences5 Molecular Simulation of Water and Ions Migration in the Nanometer Channel of Calcium Silicate Phase5．1 Introduction5．2 Adsorption Model for Water and Ions Confined in C Gel Pore5．2．1 Computational Details5．2．2 Atomic Intensity and Orientation Files for Water Confined in Gel Pore5．2．3 H-Bond Network and Coordinated Atoms5．2．4 Diffusion Coefficient5．2．5 Interaction Between Ions and Tobermorite Substrate5．3 Capillary Transport Model for Ions and Water in the Gel Pore5．3．1 Computational Details5．3．2 Capillary Adsorption of NaC1 Solution5．3．3 Local Structure of Water and Ions in the Gel Pore5．3．4 Dynamic Properties of Atoms in the Gel Pore5．3．5 Pore Size Effect on Capillary Transport5．4 Chapter SummaryReferences6 Models for the Cross-Linked Calcium Aluminate Silicate Hydrate （C-A-S-H） Gel6．1 Background of Cross-Linked C-A-S-H Gel6．2 Model Construction6．3 Conne
内容摘要
本书主要介绍分子动力学的基本理论以及在水泥基材料的微观结构、耐久性以及纳米科技改性方面的研究应用，对于水泥基材料的微结构调控、材料的设计与性能优化具有较高的理论指导意义。本书主要内容包括：水泥基材料的纳观特性、分子动力学理论及适用于水泥基体系的模拟方法、水泥水化产物的分子模型、水泥基材料化学组分-分子结构-性能的关联机制、基于分子动力学方法离子和水分在纳米孔道中的传输研究、矿物掺合料调控水泥基材料的性能，碳纳米材料改性水泥基材料。
精彩内容
《Molecular Simulation on Cement-Based Materials》主要介绍分子动力学的基本理论以及在水泥基材料的微观结构、耐久性以及纳米科技改性方面的研究应用，对于水泥基材料的微结构调控、材料的设计与性能优化具有较高的理论指导意义。《Molecular Simulation on Cement-Based Materials》主要内容包括：水泥基材料的纳观特性、分子动力学理论及适用于水泥基体系的模拟方法、水泥水化产物的分子模型、水泥基材料化学组分－分子结构－性能的关联机制、基于分子动力学方法离子和水分在纳米孔道中的传输研究、矿物掺合料调控水泥基材料的性能，碳纳米材料改性水泥基材料。
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