Intrinsic Structures and Properties of Energetic Materials
Zhang, Chaoyang, Huang, Jing, Bu, Rupeng
- 出版商: Springer
- 出版日期: 2024-07-02
- 售價: $6,360
- 貴賓價: 9.5 折 $6,042
- 語言: 英文
- 頁數: 458
- 裝訂: Quality Paper - also called trade paper
- ISBN: 9819927013
- ISBN-13: 9789819927012
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商品描述
This book highlights the intrinsic structures of all kinds of energetic compounds and some structure-property relationships therein. Energetic materials are a class of energy materials that can transiently release a large amount of gases and heat by self-redox after stimulated and usually refer to explosives, propellants and pyrotechnics. Nowadays, in combination with various theories and simulation-aided material design technologies, many new kinds of energetic materials like energetic extended solids, energetic ionic salts, energetic metal organic frames, energetic co-crystals and energetic perovskites have been created, in addition to traditional energetic molecular crystals. It is somewhat dazzling, and an issue of how we can understand these new types of energetic materials is raised. In the past about 20 years, we were immersed in the computational energetic materials. By means of defining a concept of intrinsic structures of energetic materials, which refers to the crystal packing structure of energetic materials, as well as molecule for molecular solid specially, the microscopic structures have been mostly clarified, and related with many macroscopic properties and performances, with molecular simulations. This book presents our understanding about it. Thereby, a simply and new way to readily understand energetic materials is expected to be paved, based on this book.
It contains energetic molecular crystals, energetic ionic crystals, energetic atomic crystals, energetic metallic crystals and energetic mixed-type crystals and the substructures closest to crystal packing. Meanwhile, the common intermolecular interactions in energetic crystals will be introduced. In addition, theoretical and simulation methods for treating the intrinsic structures will be briefed, as they are the main tools to reveal the molecules and crystals. Besides, the polymorphism as a level of intrinsic structures will be briefly discussed. In the final of this book, we introduce the crystal engineering of energetic materials. This book features the first proposal of intrinsic structure and crystal engineering of energetic materials and the understanding of the properties and performances of energetic materials by maintaining a concept that structure determines property. It helps to promote the rationality in creating new energetic materials, rather than increase experience.
商品描述(中文翻譯)
本書突顯了各種能量化合物的內在結構及其相關的結構-性質關係。能量材料是一類能夠在受到刺激後通過自我氧化還原瞬時釋放大量氣體和熱量的材料，通常指的是炸藥、推進劑和煙火材料。如今，結合各種理論和模擬輔助材料設計技術，除了傳統的能量分子晶體外，還創造了許多新型的能量材料，如能量擴展固體、能量離子鹽、能量金屬有機框架、能量共晶體和能量鈣鈦礦。這些新型能量材料令人眼花撩亂，如何理解這些新類型的能量材料成為一個問題。在過去約20年中，我們沉浸於計算能量材料的研究中。通過定義能量材料的內在結構概念，即能量材料的晶體堆積結構，以及特別針對分子固體的分子，微觀結構大多已被澄清，並與許多宏觀性質和性能相關聯，這是通過分子模擬實現的。本書呈現了我們對此的理解。因此，基於本書，期望能鋪陳出一種簡單且全新的方式來輕鬆理解能量材料。
本書包含能量分子晶體、能量離子晶體、能量原子晶體、能量金屬晶體和能量混合型晶體，以及與晶體堆積最接近的子結構。同時，將介紹能量晶體中的常見分子間相互作用。此外，將簡要介紹處理內在結構的理論和模擬方法，因為這些是揭示分子和晶體的主要工具。此外，將簡要討論多型性作為內在結構的一個層面。在本書的最後，我們介紹能量材料的晶體工程。本書首次提出了能量材料的內在結構和晶體工程的概念，並通過保持結構決定性質的理念來理解能量材料的性質和性能。這有助於促進創造新型能量材料的合理性，而不是僅僅依賴經驗。
作者簡介
Chaoyang Zhang is a professor at the Institute of Chemical Materials, China Academy of Engineering Physics. He received his Ph.D. in physical chemistry from Fudan University, China. He is also an adjunct professor at Beijing Computation Science Research Centre, the University of Science and Technology of China, Chongqing University and Southwest University of Science and Technology, China. His research focuses on computational energetic materials. He was awarded Yu-Min Mathematical Prize and Deng-Jiaxian Youth Science and Technology Prize for his research on energetic materials.
Dr. Jing Huang is a research associate in the Institute of Chemical Materials, China Academy of Engineering Physics. She received her Ph.D. in theoretical and computational chemistry from Nanjing University, China in 2021. She is interested in the research on the machine learning for energetic materials, high-accuracy potential energy surface and molecular spectroscopy.
Dr. Rupeng Bu receivedhis Ph.D. in materials science & engineering from China Academy of Engineering Physics in 2022, supervised by Prof. Chaoyang Zhang. His main research interest is crystal engineering of energetic materials.
作者簡介(中文翻譯)
趙陽是中國工程物理研究院化學材料研究所的教授。他在中國復旦大學獲得物理化學博士學位。他同時擔任中國科學技術大學、重慶大學及西南科技大學的兼任教授。他的研究專注於計算能量材料。他因在能量材料方面的研究而獲得了余敏數學獎和鄧家賢青年科技獎。
黃晶博士是中國工程物理研究院化學材料研究所的研究助理。她於2021年在中國南京大學獲得理論與計算化學博士學位。她對於能量材料的機器學習、高精度勢能面及分子光譜學的研究感興趣。
卜如鵬博士於2022年在中國工程物理研究院獲得材料科學與工程博士學位，指導教授為趙陽教授。他的主要研究興趣是能量材料的晶體工程。
