Multiscale Modeling Of Complex Molecular Structure And Dynamics With Mbn Explorer
Download Multiscale Modeling Of Complex Molecular Structure And Dynamics With Mbn Explorer full books in PDF, epub, and Kindle. Read online free Multiscale Modeling Of Complex Molecular Structure And Dynamics With Mbn Explorer ebook anywhere anytime directly on your device. Fast Download speed and no annoying ads. We cannot guarantee that every ebooks is available!
| Author | : Ilia A. Solov’yov |
| Publisher | : Springer |
| Total Pages | : 460 |
| Release | : 2017-05-16 |
| Genre | : Science |
| ISBN | : 3319560875 |
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 | : Ilia A. Solov'yov |
| Publisher | : Springer Nature |
| Total Pages | : 554 |
| Release | : 2022-06-03 |
| Genre | : Science |
| ISBN | : 3030992918 |
This book presents the structure formation and dynamics of animate and inanimate matter on the nanometre scale. This is a new interdisciplinary field known as Meso-Bio-Nano (MBN) science that lies at the intersection of physics, chemistry, biology and material science. Special attention in the book is devoted to investigations of the structure, properties and dynamics of complex MBN systems by means of photonic, electronic, heavy particle and atomic collisions. This includes problems of fusion and fission, fragmentation, surfaces and interfaces, reactivity, nanoscale phase and morphological transitions, irradiation-driven transformations of complex molecular systems, collective electron excitations, radiation damage and biodamage, channeling phenomena and many more. Emphasis in the book is placed on the theoretical and computational physics research advances in these areas and related state-of-the-art experiments. Particular attention in the book is devoted to the utilization of advanced computational techniques and high-performance computing in studies of the dynamics of systems.
| Author | : Andrei Korol |
| Publisher | : Springer Nature |
| Total Pages | : 221 |
| Release | : 2022-06-09 |
| Genre | : Science |
| ISBN | : 3031042824 |
This book discusses possibilities and perspectives for designing and practical realization of novel intensive gamma-ray crystal-based light sources that can be constructed through exposure of oriented crystals—linear, bent and periodically bent, to beams of ultrarelativistic positrons and electrons. The book shows case studies like the tunable light sources based on periodically bent crystals that can be designed with the state-of-the-art beam facilities. A special focus is given to the analysis of generation of the gamma rays because the current technologies based on particle motion in the magnetic field become inefficient or incapable to achieve the desired gamma rays’ intensities. It is demonstrated that the intensity of radiation from crystal-based light sources can be made comparable to or even higher than what is achievable in conventional synchrotrons and undulators operating although in the much lower photon energy range. By exploring the coherence effects, the intensity can be boosted by orders of magnitude. The practical realization of such novel light sources will lead to the significant technological breakthroughs and societal impacts similar to those created earlier by the developments of lasers, synchrotrons and X-rays free-electron lasers. Readers learn about the underlying fundamental physics and familiarize with the theoretical, experimental and technological advances made during last two decades in exploring various features of investigations into crystal-based light sources. This research draws upon knowledge from many research fields, such as material science, beam physics, physics of radiation, solid-state physics and acoustics, to name but a few. The authors provide a useful introduction in this emerging field to a broad readership of researchers and scientists with various backgrounds and, accordingly, make the book as self-contained as possible.
| Author | : Andrey V. Korol |
| Publisher | : Springer |
| Total Pages | : 290 |
| Release | : 2014-05-13 |
| Genre | : Science |
| ISBN | : 3642549330 |
The development of coherent radiation sources for sub-angstrom wavelengths - i.e. in the hard X-ray and gamma-ray range - is a challenging goal of modern physics. The availability of such sources will have many applications in basic science, technology and medicine and in particular, they may have a revolutionary impact on nuclear and solid state physics, as well as on the life sciences. The present state-of-the-art lasers are capable of emitting electromagnetic radiation from the infrared to the ultraviolet, while free electron lasers (X-FELs) are now entering the soft X-ray region. Moving further, i.e. into the hard X and/or gamma ray band, however, is not possible without new approaches and technologies. In this book we introduce and discuss one such novel approach -the radiation formed in a Crystalline Undulator - whereby electromagnetic radiation is generated by a bunch of ultra-relativistic particles channeling through a periodically bent crystalline structure. Under certain conditions, such a device can emit intensive spontaneous monochromatic radiation and even reach the coherence of laser light sources. Readers will be presented with the underlying fundamental physics and be familiarized with the theoretical, experimental and technological advances made during the last one and a half decades in exploring the various features of investigations into crystalline undulators. This research draws upon knowledge from many research fields - such as materials science, beam physics, the physics of radiation, solid state physics and acoustics, to name but a few. Accordingly, much care has been taken by the authors to make the book as self-contained as possible in this respect, so as to also provide a useful introduction to this emerging field to a broad readership of researchers and scientist with various backgrounds. This new edition has been revised and extended to take recent developments in the field into account.
| Author | : Andrey V. Solov’yov |
| Publisher | : Springer |
| Total Pages | : 508 |
| Release | : 2016-12-07 |
| Genre | : Science |
| ISBN | : 3319430300 |
This book provides a unique and comprehensive overview of state-of-the-art understanding of the molecular and nano-scale processes that play significant roles in ion-beam cancer therapy. It covers experimental design and methodology, and reviews the theoretical understanding of the processes involved. It offers the reader an opportunity to learn from a coherent approach about the physics, chemistry and biology relevant to ion-beam cancer therapy, a growing field of important medical application worldwide. The book describes phenomena occurring on different time and energy scales relevant to the radiation damage of biological targets and ion-beam cancer therapy from the molecular (nano) scale up to the macroscopic level. It illustrates how ion-beam therapy offers the possibility of excellent dose localization for treatment of malignant tumours, minimizing radiation damage in normal tissue whilst maximizing cell-killing within the tumour, offering a significant development in cancer therapy. The full potential of such therapy can only be realized by better understanding the physical, chemical and biological mechanisms, on a range of time and space scales that lead to cell death under ion irradiation. This book describes how, using a multiscale approach, experimental and theoretical expertise available can lead to greater insight at the nanoscopic and molecular level into radiation damage of biological targets induced by ion impact. The book is intended for advanced students and specialists in the areas of physics, chemistry, biology and medicine related to ion-beam therapy, radiation protection, biophysics, radiation nanophysics and chemistry, atomic and molecular physics, condensed matter physics, and the physics of interaction of charged particles with matter. One of the most important features of the book is the inclusive multiscale approach to the understanding of complex and highly interdisciplinary processes behind ion-beam cancer therapy, which stretches from the atomistic level up to the biological scale and is demonstrated to be in excellent agreement with experimental observations.
| Author | : C. Bréchignac |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 753 |
| Release | : 2008-01-01 |
| Genre | : Science |
| ISBN | : 3540729933 |
Here is a brilliant book that covers the major aspects of nanomaterials production. It integrates the many and varied chemical, material and thermo-dynamical facets of production, offering readers a new and unique approach to the subject. The mechanical, optical, and magnetic characteristics of nanomaterials are also presented in detail. Nanomaterials are a fast developing field of research and this book serves as both a reference work for researchers and a textbook for graduate students.
| Author | : Manoj Kumar Jhariya |
| Publisher | : Springer Nature |
| Total Pages | : 873 |
| Release | : 2021-10-21 |
| Genre | : Science |
| ISBN | : 9811632073 |
This edited book provides a comprehensive account of the sustainable intensification process through various forms of case studies and scientific approaches studied across the globe. It also focuses on the agroecosystem services and their subsequent management for ecological integrity. The book helps to understand the interconnection of food, nutrition, economic growth, and environmental security on the planet. It provides comprehensive information with photographic illustration and various other forms of scientific databases on sustainable intensification of agroecosystems. The book also supports decision-making, strategies, and policy formulation for effective implementation of sustainable intensification towards higher productivity along with maintenance and management of agroecosystem services. Proper sustainable intensification of agroecosystem services and their management by maintaining ecological harmony is the future prospect for sustainable development. High input agriculture gives rise to a high-energy footprint, agricultural pollution, resource depletion, loss of agro-biodiversity, and decline of human health. Through this connection, the sustainable intensification approach addresses the advanced food security, sustainability, and overall prosperity of humankind. The book is helpful for both undergraduate and postgraduate students, policymakers, the farming community, as well as the scientific community across the globe to understand the concept of sustainable intensification and its application in relevant fields for proper management of agroecosystems services.
| Author | : D. Pooja |
| Publisher | : Springer Nature |
| Total Pages | : 320 |
| Release | : 2019-10-24 |
| Genre | : Technology & Engineering |
| ISBN | : 981150671X |
This book discusses the sensitivity, selectivity, and response times of different sensor materials and their potential application in the design of portable sensor systems for monitoring water pollutants and remediation systems. Beginning with an overview on water pollutants and analytical methods for their detection, the book then moves on to describing the advances in sensor materials research, and the scope for their use in different types of sensors. The book lays emphasis on techniques such as colorimetric, fluorescence, electrochemical, and biological sensing of conventional and emerging pollutants. This book will serve as a handy guide for students, researchers, and professional engineers working in the field of sensor systems for monitoring water pollutants to address various challenges.
| Author | : Carsten Ullrich |
| Publisher | : Oxford University Press |
| Total Pages | : 541 |
| Release | : 2012 |
| Genre | : Science |
| ISBN | : 0199563020 |
Time-dependent density-functional theory (TDDFT) is a quantum mechanical approach for the dynamical properties of electrons in matter. It's widely used in (bio)chemistry and physics to calculate molecular excitation energies and optical properties of materials. This is the first graduate-level text on the formal framework and applications of TDDFT.
| Author | : Maurizio Dapor |
| Publisher | : Springer |
| Total Pages | : 192 |
| Release | : 2016-12-27 |
| Genre | : Science |
| ISBN | : 3319474928 |
This new edition describes all the mechanisms of elastic and inelastic scattering of electrons with the atoms of the target as simple as possible. The use of techniques of quantum mechanics is described in detail for the investigation of interaction processes of electrons with matter. It presents the strategies of the Monte Carlo method, as well as numerous comparisons among the results of the simulations and the experimental data available in the literature. New in this edition is the description of the Mermin theory, a comparison between Mermin theory and Drude theory, a discussion about the dispersion laws, and details about the calculation of the phase shifts that are used in the relativistic partial wave expansion method. The role of secondary electrons in proton cancer therapy is discussed in the chapter devoted to applications. In this context, Monte Carlo results about the radial distribution of the energy deposited in PMMA by secondary electrons generated by energetic proton beams are presented.
