分子模拟方法及在高聚物中的应用

评述了四种常用的分子模拟方法：量子力学法，蒙特卡洛法，分子力学法和分子动态法。四种方法各有优势，共同成为分子模拟的组成部分。综述了分子模拟法在高聚物中的应用，最后介绍了分子模拟的发展趋势。     

分子模拟在材料科学中的研究进展

从分子水平研究材料的开发和设计是21世纪材料科学与工程的一个重要方向.综述了分子模拟中的Monte Carlo分子模拟和分子动力学模拟2种方法及其在材料科学中的应用,概述了目前国内外分子模拟的研究进展,评述了当前使用的数学模型的特点及局限性,展望了分子模拟技术的发展方向.     

模拟仿真软件在HVAC领域中的应用

随着计算机技术的发展，模拟软件在HVAC领域的应用越来越广泛。笔者针对HVAC中模拟的不同要求，将其划分成3类，并分别介绍国内外有代表性的软件的功能、应用范围和优缺点，最后单独介绍国内HVAC模拟软件的发展状况。     

热管式电子设备散热器的实验及数值模拟研究

用Icepak软件对电子设备散热器的流速场、温度场进行了数值模拟，并将模拟分析值与实验值进行了比较，验证了数值模拟的结果的正确性，显示了Icepak软件在电子产品热设计中应用的优越性和可靠性。     

水晶球软件及其在数学建模中的应用

加载在微软电子表格软件上的水晶球软件是一个易于使用的软件，它包括蒙特卡洛模拟（水晶球）、时间序列预测（水晶球预言家）、最优选择（优化查询）和用来构造定制界面和程序的开发工具箱。模拟方法建模和用计算机模拟检验数学模型的正确性正日益流行。加载了水晶球软件的电子表格可以方便地进行蒙特卡洛模拟，从而为计算机模拟的教学和应用提供了很好的手段。本文介绍了水晶球软件的主要功能和两个应用实例。     

高分子材料模拟中的分子力学法和力场

比较了分子模拟中两种基本方法，量子力学和分子力学法，详细介绍了在高分子模拟中应用较多的分子力学法和力场，并预测了未来的发展趋势。     

作物分子标记辅助选择育种研究的进展与展望

从理论，计算机模拟和实际应用两方面介绍了近年来有关分子标记辅助选择改良农作物重要性状的研究进展，理论与应用都证实了分子标记辅助选择的有效性。同时，还对当前标记辅助选择存在的问题和前景作了探讨。     

火灾模拟软件FDS与CFAST的比较

NIST开发的火灾模拟软件FDS及CFAST在火灾科学领域得到了较为广泛的应用，本文对这两个软件在基本原理、应用范围、使用技巧等方面进行了比较。     

形状记忆高分子材料性能评价的分子模拟研究

分子模拟在新材料研究领域中有着广泛的应用.介绍了形状记忆高分子材料的分类,阐述了用分子模拟形状记忆材料性能的理论,分析了统计弹性力学原理,提出了构建模型和模拟的方法,概述了近年来分子模拟的研究现状及存在的问题,并展望了形状记忆高分子材料的发展.     

粉末注射成形计算机模拟技术及其应用

介绍了计算机模拟软件在粉末注射成形工艺中的应用,并对注射成形软件的模拟过程进行了描述.举例说明了计算机模拟软件在金属粉末注射成形工艺模拟实际生产中的意义.     

Rising Up: Hierarchical Metal–Organic Frameworks in Experiments and Simulations

Controlled synthesis across several length scales, ranging from discrete molecular building blocks to size‐ and morphology‐controlled nanoparticles to 2D sheets and thin films and finally to 3D architectures, is an advanced and highly active research field within both the metal–organic framework (MOF) domain and the overall material science community. Along with synthetic progress, theoretical simulations of MOF structures and properties have shown tremendous progress in both accuracy and system size. Further advancements in the field of hierarchically structured MOF materials will allow the optimization of their performance; however, this optimization requires a deep understanding of the different synthesis and processing techniques and an enhanced implementation of material modeling. Such modeling approaches will allow us to select and synthesize the highest‐performing structures in a targeted rational manner. Here, recent progress in the synthesis of hierarchically structured MOFs and multiscale modeling and associated simulation techniques is presented, along with a brief overview of the challenges and future perspectives associated with a simulation‐based approach toward the development of advanced hierarchically structured MOF materials.     

Advances in Molecular Electronics: A Brief Review

The field of molecular electronics, also known as moletronics, deals with the assembly of molecular electronic components using molecules as the building blocks. It is an interdisciplinary field that includes physics, chemistry, materials science, and engineering. Moletronics mainly deals with the reduction of size of silicon components. Novel research has been performed in developing electrical-equivalent molecular components. Moletronics has established its influence in electronic and photonic applications, such as conducting polymers, photochromics, organic superconductors, electrochromics, and many more. Since there is a need to reduce the size of the silicon chip, attaining such technology at the molecular level is essential. Although the experimental verification and modeling of molecular devices present a daunting task, vital breakthroughs have been achieved in this field. This article combines an overview of various molecular components, such as molecular transistors, diodes, capacitors, wires, and insulators, with a discussion of the potential applications of different molecules suitable for such components. We emphasize future developments and provide a brief review of different achievements that have been made regarding graphene-based molecular devices.     

高分子科学中的计算机模拟

综述了计算机模拟在高分子科学中的发展和现状,介绍了它的研究方法及研究领域,并指出了它的发展方向。     

Electrical Contacts With 2D Materials: Current Developments and Future Prospects

Current electrical contact models are occasionally insufficient at the nanoscale owing to the wide variations in outcomes between 2D mono and multi-layered and bulk materials that result from their distinctive electrostatics and geometries. Contrarily, devices based on 2D semiconductors present a significant challenge due to the requirement for electrical contact with resistances close to the quantum limit. The next generation of low-power devices is already hindered by the lack of high-quality and low-contact-resistance contacts on 2D materials. The physics and materials science of electrical contact resistance in 2D materials-based nanoelectronics, interface configurations, charge injection mechanisms, and numerical modeling of electrical contacts, as well as the most pressing issues that need to be resolved in the field of research and development, will all be covered in this review.     

The road from biology to materials

The study of biology at the molecular level may point to new directions in materials design and construction — not just mimicking biomolecular systems, but actually using biomolecules themselves to construct novel materials. Indeed, by taking this new fabrication route, significant and path-breaking achievements may be made by materials scientists and engineers.This article is intended to serve as a roadmap, linking basic molecular biology to materials science and engineering (MSE), so that more and more engineers can begin to integrate molecular biology into their work. Achievements of DNA- and protein-based engineering will not be reviewed. Rather, readers are directed to two recent reviews1, 2. Instead, I will focus on examples of the basic, as well as practical, knowledge of molecular biology that might be useful to material scientists. Emphasis will be placed on ‘materials building blocks’ and ‘molecular biology tool kits’ that can be employed for new materials design and synthesis.     

人工神经网络在材料性能研究中的应用

人工神经网络技术广泛应用于复杂系统的建模中,已成为材料科学研究中常用的建模方法.介绍了BP神经网络及其建模的重要特征,综述了神经网络技术在材料性能预测方面的研究情况.     

Using Lessons from Cellular and Molecular Structures for Future Materials

Cells and molecules exhibit robust and efficient characteristics that occur as a result of highly organized and hierarchical structures within these small scale living systems. These structures have the ability to adapt themselves to a wide variety of stimuli, including mechanical and chemical environmental changes, which ultimately affect behavior including cell life and death. The characteristics of these structures can be utilized as they provide unique advantages for building a future generation of material science technologies. In this article, we provide an overview of the similarities between materials and living cells, and discuss specific types of biological materials including cytoskeletal elements, DNA, and molecular motors that have already been leveraged to build unique functional materials. The future challenge will be to continue to use the scientific discoveries of today with upcoming discoveries in cellular and molecular science, and apply these principles to develop as yet unknown technologies and materials.     

Developments and perspectives of scanning probe microscopy (SPM) on organic materials systems

In this paper recent developments in scanning probe microscopy ( SPM ) on organic materials are reviewed with selected examples. Presented subjects include instrumentation and particularities in connection with SPM imaging on soft organic materials. Exemplary cases of structure-properties investigations with SPM in organic materials science including amorphous polymers, polymer crystal growth effects, interface structure and stability, spinodal decomposition effects, copolymer and liquid crystal (LC) nanophase separation, LC phase transitions on a molecular scale, molecular manipulation as well as structure and properties of other organic materials are presented. Naturally, this paper cannot review all papers published about SPM on organic materials. Rather, main principles and problems as well as the strategy of probe microscopy on organic materials is elucidated with selected examples. SPM is shown to be an effective and forceful organic materials analytic tool for the materials scientist.     

Cryo‐EM‐On‐a‐Chip: Custom‐Designed Substrates for the 3D Analysis of Macromolecules

The fight against human disease requires a multidisciplinary scientific approach. Applying tools from seemingly unrelated areas, such as materials science and molecular biology, researchers can overcome long‐standing challenges to improve knowledge of molecular pathologies. Here, custom‐designed substrates composed of silicon nitride (SiN) are used to study the 3D attributes of tumor suppressor proteins that function in DNA repair events. New on‐chip preparation strategies enable the isolation of native protein complexes from human cancer cells. Combined techniques of cryo‐electron microscopy (EM) and molecular modeling reveal a new modified form of the p53 tumor suppressor present in aggressive glioblastoma multiforme cancer cells. Taken together, the findings provide a radical new design for cryo‐EM substrates to evaluate the structures of disease‐related macromolecules.     

Global Performance Indices for Dynamic Crystals as Organic Thermal Actuators

Crystal adaptronics is an emergent materials science discipline at the intersection of solid-state chemistry and mechanical engineering that explores the dynamic nature of mechanically reconfigurable, motile, and explosive crystals. Adaptive molecular crystals bring to materials science a qualitatively new set of properties that associate long-range structural order with softness and mechanical compliance. However, the full potential of this class of materials remains underexplored and they have not been considered as materials of choice in an engineer's toolbox. A set of general performance metrics that can be used for quantification of the performance of these prospective dynamic materials as micro- and macroactuators is presented. The indices are calculated on two selected representatives of thermosalient solids—materials that undergo rapid martensitic transitions accompanied with macroscopic locomotion. Benchmarking of their performance against extensive set of data for the existing actuator classes and visualization using materials property charts uncover the hidden potential and advantages of dynamic crystals, while they also reveal their drawbacks for actual application as actuators. Altogether the results indicate that, if the challenges with fabrication and implementation in devices are overcome, adaptive molecular crystals can have far-reaching implications for emerging fields such as smart microelectronics and soft microrobotics.