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Author: Dennis R. Salahub
Publisher: Royal Society of Chemistry
Published: 2021-10-01
Total Pages: 411
ISBN-13: 1839161787
DOWNLOAD EBOOK →Focusing on key methodological breakthroughs in the field, this book provides newcomers with a comprehensive menu of multiscale modelling options.
Author: Dennis R. Salahub
Publisher: Royal Society of Chemistry
Published: 2021-09-24
Total Pages: 411
ISBN-13: 1839164670
DOWNLOAD EBOOK →Over the past decade, great strides have been taken in developing methodologies that can treat more and more complex nano- and nano-bio systems embedded in complex environments. Multiscale Dynamics Simulations covers methods including DFT/MM-MD, DFTB and semi-empirical QM/MM-MD, DFT/MMPOL as well as Machine-learning approaches to all of the above. Focusing on key methodological breakthroughs in the field, this book provides newcomers with a comprehensive menu of multiscale modelling options so that they can better chart their course in the nano/bio world.
Author: Hyungjun Kim
Publisher: Springer Science & Business Media
Published: 2010-11-18
Total Pages: 191
ISBN-13: 1441976019
DOWNLOAD EBOOK →This volume develops multiscale and multiphysics simulation methods to understand nano- and bio-systems by overcoming the limitations of time- and length-scales. Here the key issue is to extend current computational simulation methods to be useful for providing microscopic understanding of complex experimental systems. This thesis discusses the multiscale simulation approaches in nanoscale metal-insulator-metal junction, molecular memory, ionic transport in zeolite systems, dynamics of biomolecules such as lipids, and model lung system. Based on the cases discussed here, the author suggests various systematic strategies to overcome the limitations in time- and length-scales of the traditional monoscale approaches.
Author: Dongda Zhang
Publisher: Royal Society of Chemistry
Published: 2023-12-20
Total Pages: 441
ISBN-13: 1839165634
DOWNLOAD EBOOK →Author: Kasra Amini
Publisher: Royal Society of Chemistry
Published: 2023-12-20
Total Pages: 671
ISBN-13: 1837671141
DOWNLOAD EBOOK →Author: Koichi Ohno
Publisher: Royal Society of Chemistry
Published: 2022-12-12
Total Pages: 273
ISBN-13: 1839164905
DOWNLOAD EBOOK →Providing several examples, this book describes fundamental methods and techniques specific for efficient exploration on the potential energy surface by quantum chemical calculations.
Author: Ilia A. Solov’yov
Publisher: Springer
Published: 2017-05-16
Total Pages: 460
ISBN-13: 3319560875
DOWNLOAD EBOOK →This book introduces readers to MesoBioNano (MBN) Explorer – a multi-purpose software package designed to model molecular systems at various levels of size and complexity. In addition, it presents a specially designed multi-task toolkit and interface – the MBN Studio – which enables the set-up of input files, controls the simulations, and supports the subsequent visualization and analysis of the results obtained. The book subsequently provides a systematic description of the capabilities of this universal and powerful software package within the framework of computational molecular science, and guides readers through its applications in numerous areas of research in bio- and chemical physics and material science – ranging from the nano- to the mesoscale. MBN Explorer is particularly suited to computing the system’s energy, to optimizing molecular structure, and to exploring the various facets of molecular and random walk dynamics. The package allows the use of a broad variety of interatomic potentials and can, e.g., be configured to select any subset of a molecular system as rigid fragments, whenever a significant reduction in the number of dynamical degrees of freedom is required for computational practicalities. MBN Studio enables users to easily construct initial geometries for the molecular, liquid, crystalline, gaseous and hybrid systems that serve as input for the subsequent simulations of their physical and chemical properties using MBN Explorer. Despite its universality, the computational efficiency of MBN Explorer is comparable to that of other, more specialized software packages, making it a viable multi-purpose alternative for the computational modeling of complex molecular systems. A number of detailed case studies presented in the second part of this book demonstrate MBN Explorer’s usefulness and efficiency in the fields of atomic clusters and nanoparticles, biomolecular systems, nanostructured materials, composite materials and hybrid systems, crystals, liquids and gases, as well as in providing modeling support for novel and emerging technologies. Last but not least, with the release of the 3rd edition of MBN Explorer in spring 2017, a free trial version will be available from the MBN Research Center website (mbnresearch.com).
Author: Michael King
Publisher: John Wiley & Sons
Published: 2010-03-30
Total Pages: 398
ISBN-13: 047057982X
DOWNLOAD EBOOK →Discover how the latest computational tools are building our understanding of particle interactions and leading to new applications With this book as their guide, readers will gain a new appreciation of the critical role that particle interactions play in advancing research and developing new applications in the biological sciences, chemical engineering, toxicology, medicine, and manufacturing technology The book explores particles ranging in size from cations to whole cells to tissues and processed materials. A focus on recreating complex, real-world dynamical systems helps readers gain a deeper understanding of cell and tissue mechanics, theoretical aspects of multiscale modeling, and the latest applications in biology and nanotechnology. Following an introductory chapter, Multiscale Modeling of Particle Interactions is divided into two parts: Part I, Applications in Nanotechnology, covers: Multiscale modeling of nanoscale aggregation phenomena: applications in semiconductor materials processing Multiscale modeling of rare events in self-assembled systems Continuum description of atomic sheets Coulombic dragging and mechanical propelling of molecules in nanofluidic systems Molecular dynamics modeling of nanodroplets and nanoparticles Modeling the interactions between compliant microcapsules and patterned surfaces Part II, Applications in Biology, covers: Coarse-grained and multiscale simulations of lipid bilayers Stochastic approach to biochemical kinetics In silico modeling of angiogenesis at multiple scales Large-scale simulation of blood flow in microvessels Molecular to multicellular deformation during adhesion of immune cells under flow Each article was contributed by one or more leading experts and pioneers in the field. All readers, from chemists and biologists to engineers and students, will gain new insights into how the latest tools in computational science can improve our understanding of particle interactions and support the development of novel applications across the broad spectrum of disciplines in biology and nanotechnology.
Author: Shaofan Li
Publisher: John Wiley & Sons
Published: 2013-03-19
Total Pages: 509
ISBN-13: 1118402944
DOWNLOAD EBOOK →Multiscale Simulations and Mechanics of Biological Materials A compilation of recent developments in multiscale simulation and computational biomaterials written by leading specialists in the field Presenting the latest developments in multiscale mechanics and multiscale simulations, and offering a unique viewpoint on multiscale modelling of biological materials, this book outlines the latest developments in computational biological materials from atomistic and molecular scale simulation on DNA, proteins, and nano-particles, to meoscale soft matter modelling of cells, and to macroscale soft tissue and blood vessel, and bone simulations. Traditionally, computational biomaterials researchers come from biological chemistry and biomedical engineering, so this is probably the first edited book to present work from these talented computational mechanics researchers. The book has been written to honor Professor Wing Liu of Northwestern University, USA, who has made pioneering contributions in multiscale simulation and computational biomaterial in specific simulation of drag delivery at atomistic and molecular scale and computational cardiovascular fluid mechanics via immersed finite element method. Key features: Offers a unique interdisciplinary approach to multiscale biomaterial modelling aimed at both accessible introductory and advanced levels Presents a breadth of computational approaches for modelling biological materials across multiple length scales (molecular to whole-tissue scale), including solid and fluid based approaches A companion website for supplementary materials plus links to contributors’ websites (www.wiley.com/go/li/multiscale)
Author: D. White
Publisher:
Published: 2003
Total Pages: 24
ISBN-13:
DOWNLOAD EBOOK →In this white paper, a road map is presented to establish a multiphysics simulation capability for the design and optimization of sensor systems that incorporate nanomaterials and technologies. The Engineering Directorate's solid/fluid mechanics and electromagnetic computer codes will play an important role in both multiscale modeling and integration of required physics issues to achieve a baseline simulation capability. Molecular dynamic simulations performed primarily in the BBRP, CMS and PAT directorates, will provide information for the construction of multiscale models. All of the theoretical developments will require closely coupled experimental work to develop material models and validate simulations. The plan is synergistic and complimentary with the Laboratory's emerging core competency of multiscale modeling. The first application of the multiphysics computer code is the simulation of a ''simple'' biological system (protein recognition utilizing synthesized ligands) that has a broad range of applications including detection of biological threats, presymptomatic detection of illnesses, and drug therapy. While the overall goal is to establish a simulation capability, the near-term work is mainly focused on (1) multiscale modeling, i.e., the development of ''continuum'' representations of nanostructures based on information from molecular dynamics simulations and (2) experiments for model development and validation. A list of LDRDER proposals and ongoing projects that could be coordinated to achieve these near-term objectives and demonstrate the feasibility and utility of a multiphysics simulation capability is given.
