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| Author | : Dongshuai Hou |
| Publisher | : Frontiers Media SA |
| Total Pages | : 148 |
| Release | : 2022-02-09 |
| Genre | : Technology & Engineering |
| ISBN | : 2889743020 |
| Author | : Dongshuai Hou |
| Publisher | : Springer Nature |
| Total Pages | : 197 |
| Release | : 2019-09-26 |
| Genre | : Technology & Engineering |
| ISBN | : 9811387117 |
This book presents a number of studies on the molecular dynamics of cement-based materials. It introduces a practical molecular model of cement-hydrate, delineates the relationship between molecular structure and nanoscale properties, reveals the transport mechanism of cement-hydrate, and provides useful methods for material design. Based on the molecular model presented here, the book subsequently sheds light on nanotechnology applications in the design of construction and building materials. As such, it offers a valuable asset for researchers, scientists, and engineers in the field of construction and building materials.
| Author | : Phillip Westmoreland |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 58 |
| Release | : 2002-10-31 |
| Genre | : Science |
| ISBN | : 9781402009068 |
Computational molecular and materials modeling has emerged to deliver solid technological impacts in the chemical, pharmaceutical, and materials industries. It is not the all-predictive science fiction that discouraged early adopters in the 1980s. Rather, it is proving a valuable aid to designing and developing new products and processes. People create, not computers, and these tools give them qualitative relations and quantitative properties that they need to make creative decisions. With detailed analysis and examples from around the world, Applying Molecular and Materials Modeling describes the science, applications, and infrastructures that have proven successful. Computational quantum chemistry, molecular simulations, informatics, desktop graphics, and high-performance computing all play important roles. At the same time, the best technology requires the right practitioners, the right organizational structures, and - most of all - a clearly understood blend of imagination and realism that propels technological advances. This book is itself a powerful tool to help scientists, engineers, and managers understand and take advantage of these advances.
| Author | : L.A. Curtiss |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 381 |
| Release | : 2006-01-16 |
| Genre | : Technology & Engineering |
| ISBN | : 1402021178 |
As a result of the advancements in algorithms and the huge increase in speed of computers over the past decade, electronic structure calculations have evolved into a valuable tool for characterizing surface species and for elucidating the pathways for their formation and reactivity. It is also now possible to calculate, including electric field effects, STM images for surface structures. To date the calculation of such images has been dominated by density functional methods, primarily because the computational cost of - curate wave-function based calculations using either realistic cluster or slab models would be prohibitive. DFT calculations have proven especially valuable for elucidating chemical processes on silicon and other semiconductor surfaces. However, it is also clear that some of the systems to which DFT methods have been applied have large non-dynamical correlation effects, which may not be properly handled by the current generation of Kohn-Sham-based density functionals. For example, our CASSCF calculations on the Si(001)/acetylene system reveal that at some geometries there is extensive 86 configuration mixing. This, in turn, could signal problems for DFT cal- lations on these systems. Some of these problem systems can be addressed using ONIOM or other “layering” methods, treating the primary region of interest with a CASMP2 or other multireference-based method, and treating the secondary region by a lower level of electronic structure theory or by use of a molecular mechanics method. ACKNOWLEDGEMENTS We wish to thank H. Jónsson, C. Sosa, D. Sorescu, P. Nachtigall, and T. -C.
| Author | : W. Andrzej Sokalski |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 597 |
| Release | : 2007-05-06 |
| Genre | : Science |
| ISBN | : 140205372X |
Design of new molecular materials is emerging as a new interdisciplinary research field. Corresponding reports are scattered in literature, and this book constitutes one of the first attempts to overview ongoing research efforts. It provides basic information, as well as the details of theory and examples of its application, to experimentalists and theoreticians interested in modeling molecular properties and putting into practice rational design of new materials.
| Author | : |
| Publisher | : |
| Total Pages | : 420 |
| Release | : 2001 |
| Genre | : Chemical reactions |
| ISBN | : |
| Author | : Mohd Shahir Liew |
| Publisher | : Elsevier |
| Total Pages | : 726 |
| Release | : 2019-11-16 |
| Genre | : Technology & Engineering |
| ISBN | : 0128178558 |
Smart Nanoconcretes and Cement-Based Materials: Properties, Modelling and Applications explores the fundamental concepts and applications of smart nanoconcretes with self-healing, self-cleaning, photocatalytic, antibacterial, piezoelectrical, heating and conducting properties and how they are used in modern high-rise buildings, hydraulic engineering, highways, tunnels and bridges. This book is an important reference source for materials scientists and civil engineers who are looking to enhance the properties of smart nanomaterials to create stronger, more durable concrete. Explores the mechanisms through which active agents are released from nanocontainers inside concrete Shows how embedded smart nanosensors, including carbon cement-based smart sensors and micro/nano strain-sensors, are used to increase concrete performance Discusses the major challenges of integrating smart nanomaterials into concrete composites
| Author | : Guillermo Bozzolo |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 502 |
| Release | : 2007-12-19 |
| Genre | : Technology & Engineering |
| ISBN | : 0387345655 |
The scope of this book is to identify and emphasize the successful link between computational materials modeling as a simulation and design tool and its synergistic application to experimental research and alloy development. The book provides a more balanced perspective of the role that computational modeling can play in every day research and development efforts. Each chapter describes one or more particular computational tool and how they are best used.
| Author | : Jörg-Rüdiger Hill |
| Publisher | : CRC Press |
| Total Pages | : 328 |
| Release | : 2005-03-30 |
| Genre | : Science |
| ISBN | : 9780824724191 |
Increasingly useful in materials research and development, molecular modeling is a method that combines computational chemistry techniques with graphics visualization for simulating and predicting the structure, chemical processes, and properties of materials. Molecular Modeling Techniques in Materials Science explores the impact of using molecular modeling for various simulations in industrial settings. It provides an overview of commonly used methods in atomistic simulation of a broad range of materials, including oxides, superconductors, semiconductors, zeolites, glass, and nanomaterials. The book presents information on how to handle different materials and how to choose an appropriate modeling method or combination of techniques to better predict material behavior and pinpoint effective solutions. Discussing the advantages and disadvantages of various approaches, the authors develop a framework for identifying objectives, defining design parameters, measuring accuracy/accounting for error, validating and assessing various data collected, supporting software needs, and other requirements for planning a modeling project. The book integrates the remarkable developments in computation, such as advanced graphics and faster, cheaper workstations and PCs with new advances in theoretical techniques and numerical algorithms. Molecular Modeling Techniques in Materials Science presents the background and tools for chemists and physicists to perform in-silico experiments to understand relationships between the properties of materials and the underlying atomic structure. These insights result in more accurate data for designing application-specific materials that withstand real process conditions, including hot temperatures and high pressures.
| Author | : Kholmirzo T. Kholmurodov |
| Publisher | : |
| Total Pages | : 208 |
| Release | : 2015 |
| Genre | : SCIENCE |
| ISBN | : 9781634825719 |
In this book, original papers have been collected to demonstrate the efficient use of computer molecular dynamics simulation methods for the studying of nanoscale phenomena in the materials and life sciences. This book discusses modern molecular simulation methods for the study of molecular shape and properties in protein and polymer engineering, drugs and materials design, structure-function relationships, and related issues. This book contains the Proceedings of the MSSMBS-2014 and DSCMBS-2014 International Workshops which have been organized by the Joint Institute for Nuclear Research, the Institute of Bioorganic Chemistry of the Russian Academy of Sciences and S.U. Umarov Physical-Technical Institute of the Academy of Sciences of the Republic of Tajikistan. The research topics discussed in the MSSMBS'14 & DSCMBS'14 International Workshops are as follows: computer molecular simulation methods and approaches; molecular dynamics and Monte-Carlo techniques; modeling of biological molecules; physical and biochemical systems; material fabrication and design; drug design in medicine; computational and computing physics, chemistry, biology and medicine; GPU accelerated molecular dynamics and related techniques.
