A student-oriented introduction to understanding mechanisms at the atomistic level controlling macroscopic materials phenomena through molecular dynamics simulations. Machine-learning-based computation in materials innovation, performance optimization, and sustainability offers exciting opportunities at the mesoscale research frontier. Molecular Mechanisms in Materials presents research findings and insights about material behavior at the molecular level and its impact on macroscopic properties. The book’s fifteen essays represent author Sidney Yip’s work in atomistic modeling and materials simulation over more than five decades. The phenomena are grouped into five basic types: fluctuations in simple fluids, crystal melting, plasticity and fracture, glassy relaxations, and amorphous rheology, all focused on molecular mechanisms in base materials. The organizing principle of Molecular Mechanisms in Materials is multiscale modeling and simulation, where conceptual models and simulation techniques are linked across the micro-to-macro length and time scales to control the outcome of specific materials processes. Each essay addresses a specific standalone topic of materials phenomena while also recognizing the larger context of materials science and technology. Individual case studies serve both as standalone essays and companion pieces to each other. Indeed, the global transformation of science and technology is well underway: in his epilogue, Yip discusses the potential of artificial intelligence and machine learning to enhance future materials for societal benefits in the face of global challenges such as climate change, energy sustainability, infrastructure renewal, and nuclear arms control.

This book presents a novel molecular description for understanding the regulatory mechanisms behind the autonomy and self-organization in biological systems. Chapters focus on defining and explaining the regulatory molecular mechanisms behind different aspects of autonomy and self-organization in the sense of autonomous coding, data processing, structure (mass) formation and energy production in a biological system. Subsequent chapters discuss the cross-talk among mechanisms of energy, and mass and information, transformation in biological systems. Other chapters focus on applications regarding therapeutic approaches in regenerative medicine. Molecular Mechanisms of Autonomy in Biological Systems is an indispensable resource for scientists and researchers in regenerative medicine, stem cell biology, molecular biology, tissue engineering, developmental biology, biochemistry, biophysics, bioinformatics, as well as big data sciences, complexity and soft computing.

Molecular Modeling of the Sensitivities of Energetic Materials, Volume 22 introduces experimental aspects, explores the relationships between sensitivity, molecular structure and crystal structure, discusses insights from numerical simulations, and highlights applications of these approaches to the design of new materials. Providing practical guidelines for implementing predictive models and their application to the search for new compounds, this book is an authoritative guide to an exciting field of research that warrants a computer-aided approach for the investigation and design of safe and powerful explosives or propellants. Much recent effort has been put into modeling sensitivities, with most work focusing on impact sensitivity and leading to a lot of experimental data in this area. Models must therefore be developed to allow evaluation of significant properties from the structure of constitutive molecules. Highlights a range of approaches for computational simulation and the importance of combining them to accurately understand or estimate different parameters Provides an overview of experimental findings and knowledge in a quick and accessible format Presents guidelines to implement sensitivity models using open-source python-related software, thus supporting easy implementation of flexible models and allowing fast assessment of hypotheses

A classic in the field of materials science and engineering.

MICROBIAL INTERACTIONS AT NANOBIOTECHNOLOGY INTERFACES This book covers a wide range of topics including synthesis of nanomaterials with specific size, shape, and properties, structure-function relationships, tailoring the surface of nanomaterials for improving the properties, interaction of nanomaterials with proteins/microorganism/eukaryotic cells, and applications in different sectors. This book also provides a strong foundation for researchers who are interested to venture into developing functionalized nanomaterials for any biological applications in their research. Practical concepts such as modelling nanomaterials, and simulating the molecular interactions with biomolecules, transcriptomic or genomic approaches, advanced imaging techniques to investigate the functionalization of nanomaterials/interaction of nanomaterials with biomolecules and microorganisms are some of the chapters that offer significant benefits to the researchers.

This is an introduction to molecular and atomistic modeling techniques applied to fracture and deformation of solids, focusing on a variety of brittle, ductile, geometrically confined and biological materials. The overview includes computational methods and techniques operating at the atomic scale, and describes how these techniques can be used to model cracks and other deformation mechanisms. The book aims to make new molecular modeling techniques available to a wider community.

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