Studying Multiscale Phenomena with Simulation and Experiments

Studying Multiscale Phenomena with Simulation and Experiments
Author: Maghesree Chakraborty
Publisher:
Total Pages: 0
Release: 2020
Genre:
ISBN:

"There are many events in nature, like self-assembly of peptides, which span a wide range of time and space. While some multiscale phenomena have detrimental effects and play a major role in disease progression, they can have functional applications in the fields of regenerative medicine, antifouling surface modification, electroactive material and sensor engineering. To suppress detrimental multiscale events and augment the control of functional multiscale phenomena, it is necessary to study them in detail. A major challenge in studying multiscale phenomena is that both experimental and computational techniques are limited by their spatio-temporal scope. An effective way to address this problem is to integrate experimental and simulation techniques with complementary scopes. In this research, the goal is to develop computational techniques suitable for multiscale systems, and to experimentally derive observables that can be incorporated into simulations to improve agreement between experiments and results. The research focuses on applying these techniques to study peptides"--Page x.

Multiscale Phenomena in Plasticity: From Experiments to Phenomenology, Modelling and Materials Engineering

Multiscale Phenomena in Plasticity: From Experiments to Phenomenology, Modelling and Materials Engineering
Author: Joël Lépinoux
Publisher: Springer Science & Business Media
Total Pages: 540
Release: 2012-12-06
Genre: Technology & Engineering
ISBN: 9401140480

A profusion of research and results on the mechanical behaviour of crystalline solids has followed the discovery of dislocations in the early thirties. This trend has been enhanced by the development of powerful experimental techniques. particularly X ray diffraction. transmission and scanning electron microscopy. microanalysis. The technological advancement has given rise to the study of various and complex materials. not to speak of those recently invented. whose mechanical properties need to be mastered. either for their lise as structural materials. or more simply for detenllining their fonnability processes. As is often the case this fast growth has been diverted both by the burial of early fundamental results which are rediscovered more or less accurately. and by the too fast publication of inaccurate results. which propagate widely. and are accepted without criticism. Examples of these statements abound. and will not be quoted here for the sake of dispassionateness. Understanding the mechanical properties of materials implies the use of various experimental techniques. combined with a good theoretical knowledge of elasticity. thermodynamics and solid state physics. The recent development of various computer techniques (simulation. ab initio calculations) has added to the difficulty of gathering the experimental information. and mastering the theoretical understanding. No laboratory is equipped with all the possible experimental settings. almost no scientist masters all this theoretical kno\vledge. Therefore. cooperation between scientists is needed more than even before.

Multiscale Phenomena And Their Simulation - Proceedings Of The International Conference

Multiscale Phenomena And Their Simulation - Proceedings Of The International Conference
Author: Frithjof Karsch
Publisher: World Scientific
Total Pages: 312
Release: 1997-06-19
Genre:
ISBN: 9814546291

Multiscale Phenomena play an essential role in the dynamics of many complex systems. Owing to their inherent nonlinearity and the involvement of many different length scales, these systems are often only be studied through numerical simulations. The book focused on common structures and problems in fluid dynamics, particle physics and macromolecule simulations. An important aspect of the discussions was the development of simulation techniques for massively parallel computers and recent advances in the construction of special purpose parallel computers.

Practical Multiscaling

Practical Multiscaling
Author: Jacob Fish
Publisher: John Wiley & Sons
Total Pages: 420
Release: 2013-09-03
Genre: Science
ISBN: 1118534859

Practical Multiscaling covers fundamental modelling techniques aimed at bridging diverse temporal and spatial scales ranging from the atomic level to a full-scale product level. It focuses on practical multiscale methods that account for fine-scale (material) details but do not require their precise resolution. The text material evolved from over 20 years of teaching experience at Rensselaer and Columbia University, as well as from practical experience gained in the application of multiscale software. This book comprehensively covers theory and implementation, providing a detailed exposition of the state-of-the-art multiscale theories and their insertion into conventional (single-scale) finite element code architecture. The robustness and design aspects of multiscale methods are also emphasised, which is accomplished via four building blocks: upscaling of information, systematic reduction of information, characterization of information utilizing experimental data, and material optimization. To ensure the reader gains hands-on experience, a companion website hosting a lite version of the multiscale design software (MDS-Lite) is available. Key features: Combines fundamental theory and practical methods of multiscale modelling Covers the state-of-the-art multiscale theories and examines their practical usability in design Covers applications of multiscale methods Accompanied by a continuously updated website hosting the multiscale design software Illustrated with colour images Practical Multiscaling is an ideal textbook for graduate students studying multiscale science and engineering. It is also a must-have reference for government laboratories, researchers and practitioners in civil, aerospace, pharmaceutical, electronics, and automotive industries, and commercial software vendors.

Multiscale Methods

Multiscale Methods
Author: Jacob Fish
Publisher: Oxford University Press
Total Pages: 631
Release: 2010
Genre: Mathematics
ISBN: 0199233853

Small scale features and processes occurring at nanometer and femtosecond scales have a profound impact on what happens at a larger scale and over an extensive period of time. The primary objective of this volume is to reflect the state-of-the-art in multiscale mathematics, modeling, and simulations and to address the following barriers: What is the information that needs to be transferred from one model or scale to another and what physical principles must be satisfied during thetransfer of information? What are the optimal ways to achieve such transfer of information? How can variability of physical parameters at multiple scales be quantified and how can it be accounted for to ensure design robustness?The multiscale approaches in space and time presented in this volume are grouped into two main categories: information-passing and concurrent. In the concurrent approaches various scales are simultaneously resolved, whereas in the information-passing methods the fine scale is modeled and its gross response is infused into the continuum scale. The issue of reliability of multiscale modeling and simulation tools which focus on a hierarchy of multiscale models and an a posteriori model of errorestimation including uncertainty quantification, is discussed in several chapters. Component software that can be effectively combined to address a wide range of multiscale simulations is also described. Applications range from advanced materials to nanoelectromechanical systems (NEMS), biologicalsystems, and nanoporous catalysts where physical phenomena operates across 12 orders of magnitude in time scales and 10 orders of magnitude in spatial scales.This volume is a valuable reference book for scientists, engineers and graduate students practicing in traditional engineering and science disciplines as well as in emerging fields of nanotechnology, biotechnology, microelectronics and energy.

From Multiscale Modeling to Meso-Science

From Multiscale Modeling to Meso-Science
Author: Jinghai Li
Publisher: Springer Science & Business Media
Total Pages: 497
Release: 2013-03-22
Genre: Technology & Engineering
ISBN: 3642351891

Multiscale modeling is becoming essential for accurate, rapid simulation in science and engineering. This book presents the results of three decades of research on multiscale modeling in process engineering from principles to application, and its generalization for different fields. This book considers the universality of meso-scale phenomena for the first time, and provides insight into the emerging discipline that unifies them, meso-science, as well as new perspectives for virtual process engineering. Multiscale modeling is applied in areas including: multiphase flow and fluid dynamics chemical, biochemical and process engineering mineral processing and metallurgical engineering energy and resources materials science and engineering Jinghai Li is Vice-President of the Chinese Academy of Sciences (CAS), a professor at the Institute of Process Engineering, CAS, and leader of the EMMS (Energy-minimizing multiscale) Group. Wei Ge, Wei Wang, Ning Yang and Junwu Wang are professors at the EMMS Group, part of the Institute of Process Engineering, CAS. Xinhua Liu, Limin Wang, Xianfeng He and Xiaowei Wang are associate professors at the EMMS Group, part of the Institute of Process Engineering, CAS. Mooson Kwauk is an emeritus director of the Institute of Process Engineering, CAS, and is an advisor to the EMMS Group.

Practical Aspects of Computational Chemistry

Practical Aspects of Computational Chemistry
Author: Jerzy Leszczynski
Publisher: Springer Science & Business Media
Total Pages: 468
Release: 2009-10-03
Genre: Science
ISBN: 9048126878

"Practical Aspects of Computational Chemistry" presents contributions on a range of aspects of Computational Chemistry applied to a variety of research fields. The chapters focus on recent theoretical developments which have been used to investigate structures and properties of large systems with minimal computational resources. Studies include those in the gas phase, various solvents, various aspects of computational multiscale modeling, Monte Carlo simulations, chirality, the multiple minima problem for protein folding, the nature of binding in different species and dihydrogen bonds, carbon nanotubes and hydrogen storage, adsorption and decomposition of organophosphorus compounds, X-ray crystallography, proton transfer, structure-activity relationships, a description of the REACH programs of the European Union for chemical regulatory purposes, reactions of nucleic acid bases with endogenous and exogenous reactive oxygen species and different aspects of nucleic acid bases, base pairs and base tetrads.

Multiscale Modeling of MEMS Dynamics and Failure

Multiscale Modeling of MEMS Dynamics and Failure
Author:
Publisher:
Total Pages:
Release: 2000
Genre:
ISBN:

This work studies multiscale phenomena in silicon micro-resonators which comprise the mechanical components of next-generation Micro-Electro-Mechanical Systems (MEMS). Unlike their larger relatives, the behavior of these sub-micron MEMS is not described well by conventional continuum models and finite elements, but it is determined appreciably by the interplay between physics at the Angstrom, nanometer and micron scales. As device sizes are reduced below the micron scale, atomistic processes cause systematic deviations from the behavior predicted by conventional continuum elastic theory. [1] These processes cause anomalous surface effects in the resonator frequency and quality factor-even for single crystal devices with clean surfaces due to thermal fluctuations. The simulation of these atomistic effects is a challenging problem due to the large number of atoms involved and due to the fact that they are finite temperature phenomena. Our simulations include up to two million atoms in the device itself, and hundreds of millions more are in the proximal regions of the substrate. A direct, atomistic simulation of the motion of this many atoms is prohibitive, and it would be inefficient. The micron-scale processes in the substrate are well described by finite elements, and an atomistic simulation is not required. On the other hand, atomistic processes in the device are inherently coupled to the micron-scale strain fields which extend out into the substrate. In order to capture physical effects at both length scales simultaneously, we have developed a multiple-scale simulation methodology. [2,3,4] The computational technique applied here represents a significant departure from the usual finite element approach to MEMS modeling based on continuum elastic theory. When ordinary finite elements are refined to the atomic scale, the forces acting at the nodes do not resemble the true forces between atoms. Finite element models assume that the potential and kinetic energies are spread smoothly throughout each element. In reality, the potential energy is localized in covalent bonds and the kinetic energy is localized at the nuclei. Our multiscale approach uses finite elements in the peripheral regions where continuum elastic theory is valid, but it replaces finite elements with an atomistic model in regions of significantly anharmonic forces and large surface-area-to-volume ratios and where internal friction due to defects is anticipated. The different regions are joined seamlessly and run concurrently within a single simulation. In this talk we present simulations of the vibrational behavior of micron-scale oscillators. We find anomalous surface effects that are due to atomistic processes, both in terms of temperature-dependent shifts of the resonant frequency and degradation of the quality factor (increased dissipation). Systematic experimental studies have seen anomalous dissipation at a somewhat larger scale where it has been attributed to surface degradation. [5,6,7] We also study the failure mechanisms in micro-resonators, which differ from those at large scale due to the instability of dislocations. These results are compared with the structural transitions seen in nanowire experiments.