Computer Simulation Of Porous Materials
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Computer Simulation Of Porous Materials
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Author : Kim E. Jelfs
language : en
Publisher: Royal Society of Chemistry
Release Date : 2021-09-08
Computer Simulation Of Porous Materials written by Kim E. Jelfs and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-09-08 with Computers categories.
This book covers key approaches in the modelling of porous materials, with a focus on how these can be used for structure prediction and to rationalise or predict a range of properties.
Fundamental Problems In Porous Materials
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Author : Zhanping Xu
language : en
Publisher:
Release Date : 2015
Fundamental Problems In Porous Materials written by Zhanping Xu and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015 with categories.
Porous materials have attracted massive scientific and technological interest because of their extremely high surface-to-volume ratio, molecular tunability in construction, and surface-based applications. Through my PhD work, porous materials were engineered to meet the design in selective binding, self-healing, and energy damping. For example, crystalline MOFs with pore size spanning from a few angstroms to a couple of nanometers were chemically engineered to show 120 times more efficiency in binding of large molecules. In addition, we found building blocks released from those crystals can be further patched back through a healing process at ambient and low temperatures down to -56 °C. When building blocks are replaced with graphenes, ultra-flyweight aerogels with pore size larger than 100 nm were made to delay shock waves. More stable rigid porous metal with larger pores (~um) was also fabricated, and its performance and survivability are under investigation. Aside from experimental studies, we also successfully applied numerical simulations to study the mutual interaction between the nonplanar liquid-solid interface and colloidal particles during the freezing of the colloidal suspensions. Colloidal particles can be either rejected or engulfed by the evolving interface depending on the freezing speed and strength of interface-particle interaction. Our interactive simulation was achieved by programming both simulation module and visualization module on high performance GPU devices.
Computer Simulation Of Chemical Reactions In Porous Materials
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Author : Christoffer Heath Turner
language : en
Publisher:
Release Date : 2002
Computer Simulation Of Chemical Reactions In Porous Materials written by Christoffer Heath Turner and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2002 with categories.
Keywords: molecule, confine, simulation, nanopore, carbon, reaction, Monte Carlo, ACT, TST, rate, RxMC, catalysis, equilibrium, selectivity.
Computer Simulation Of Chemical Reactions In Porous Materials
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Author :
language : en
Publisher:
Release Date : 2002
Computer Simulation Of Chemical Reactions In Porous Materials written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2002 with categories.
Understanding reactions in nanoporous materials from a purely experimental perspective is a difficult task. Measuring the chemical composition of a reacting system within a catalytic material is usually only accomplished through indirect methods, and it is usually impossible to distinguish between true chemical equilibrium and metastable states. In addition, measuring molecular orientation or distribution profiles within porous systems is not easily accomplished. However, molecular simulation techniques are well-suited to these challenges. With appropriate simulation techniques and realistic molecular models, it is possible to validate the dominant physical and chemical forces controlling nanoscale reactivity. Novel nanostructured catalysts and supports can be designed, optimized, and tested using high-performance computing and advanced modeling techniques in order to guide the search for next-generation catalysts - setting new targets for the materials synthesis community. We have simulated the conversion of several different equilibrium-limited reactions within microporous carbons and we find that the pore size, pore geometry, and surface chemistry are important factors for determining the reaction yield. The equilibrium-limited reactions that we have modeled include nitric oxide dimerization, ammonia synthesis, and the esterification of acetic acid, all of which show yield enhancements within microporous carbons. In conjunction with a yield enhancement of the esterification reaction, selective adsorption of ethyl acetate within carbon micropores demonstrates an efficient method for product recovery. Additionally, a new method has been developed for simulating reaction kinetics within porous materials and other heterogeneous environments. The validity of this technique is first demonstrated by reproducing the kinetics of hydrogen iodide decomposition in the gas phase, and then predictions are made within slit-shaped carbon pores and carbon nanotubes. The rate cons.
Mathematical And Numerical Modeling In Porous Media
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Author : Martin A. Diaz Viera
language : en
Publisher: CRC Press
Release Date : 2012-07-24
Mathematical And Numerical Modeling In Porous Media written by Martin A. Diaz Viera and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-07-24 with Mathematics categories.
Porous media are broadly found in nature and their study is of high relevance in our present lives. In geosciences porous media research is fundamental in applications to aquifers, mineral mines, contaminant transport, soil remediation, waste storage, oil recovery and geothermal energy deposits. Despite their importance, there is as yet no complete
Computational Methods For Flow And Transport In Porous Media
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Author : J.M. Crolet
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-03-14
Computational Methods For Flow And Transport In Porous Media written by J.M. Crolet and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-03-14 with Science categories.
The first Symposium on Recent Advances in Problems of Flow and Transport in Porous Media was held in Marrakech in June '96 and has provided a focus for the utilization of computer methods for solving the many complex problems encountered in the field of solute transport in porous media. This symposium has been successful in bringing together scientists, physicists, hydrogeologists, researchers in soil and fluid mechanics and engineers involved in this multidisciplinary subject. It is clear that the utilization of computer-based models in this domain is still rapidly expanding and that new and novel solutions are being developed. The contributed papers which form this book reflect the recent advances, in particular with respect to new methods, inverse problems, reactive transport, unsaturated media and upscaling. These have been subdivided into the following sections: I. Numerical methods II. Mass transport and heat transfer III. Comparison with experimentation and simulation of real cases This book contains reviewed articles of the top presentations held during the International Symposium on Computer Methods in Porous Media Engineering which took place in Giens (France) in October 1998. All of the presentations and the optimism shown during the meeting provided further evidence that computer modeling is making remarkable progress and is indeed becoming an essential toolkit in the field of porous media and solute transport. I believe that the content of this book provides evidence of this and furthermore gives a comprehensive review of the theoretical developments and applications.
Multiphysics In Porous Materials
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Author : Zhen (Leo) Liu
language : en
Publisher: Springer
Release Date : 2018-07-12
Multiphysics In Porous Materials written by Zhen (Leo) Liu and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-07-12 with Technology & Engineering categories.
This book summarizes, defines, and contextualizes multiphysics with an emphasis on porous materials. It covers various essential aspects of multiphysics, from history, definition, and scope to mathematical theories, physical mechanisms, and numerical implementations. The emphasis on porous materials maximizes readers’ understanding as these substances are abundant in nature and a common breeding ground of multiphysical phenomena, especially complicated multiphysics. Dr. Liu’s lucid and easy-to-follow presentation serve as a blueprint on the use of multiphysics as a leading edge technique for computer modeling. The contents are organized to facilitate the transition from familiar, monolithic physics such as heat transfer and pore water movement to state-of-the-art applications involving multiphysics, including poroelasticity, thermohydro-mechanical processes, electrokinetics, electromagnetics, fluid dynamics, fluid structure interaction, and electromagnetomechanics. This volume serves as both a general reference and specific treatise for various scientific and engineering disciplines involving multiphysics simulation and porous materials.
Physical Adsorption In Disordered Porous Materials
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Author : Lev Gary Sarkisov
language : en
Publisher:
Release Date : 2001
Physical Adsorption In Disordered Porous Materials written by Lev Gary Sarkisov and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001 with Adsorption categories.
Computational Methods For Multiphase Flows In Porous Media
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Author : Zhangxin Chen
language : en
Publisher: SIAM
Release Date : 2006-04-01
Computational Methods For Multiphase Flows In Porous Media written by Zhangxin Chen and has been published by SIAM this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-04-01 with Computers categories.
This book offers a fundamental and practical introduction to the use of computational methods. A thorough discussion of practical aspects of the subject is presented in a consistent manner, and the level of treatment is rigorous without being unnecessarily abstract. Each chapter ends with bibliographic information and exercises.
Recent Advances In Problems Of Flow And Transport In Porous Media
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Author : J.M. Crolet
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-06-29
Recent Advances In Problems Of Flow And Transport In Porous Media written by J.M. Crolet and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-06-29 with Science categories.
Porous media, and especially phenomena of transport in such materials, are an impor1ant field of interest for geologists, hydrogeologists, researchers in soil and fluid mechanics, petroleum and chemical engineers, physicists and scientists in many other disciplines. The development of better numerical simulation techniques in combination with the enormous expansion of computer tools, have enabled numerical simulation of transport phenomena (mass of phases and components, energy etc. ) in porous domains of interest. Before any practical application of the results of such simulations can be used, it is essential that the simulation models have been proven to be valid. In order to establish the greatest possible coherence between the models and the physical reality, frequent interaction between numericians, mathematicians and the previously quoted researchers, is necessary. Once this coherence is established, the numerical simulations could be used to predict various phenomena such as water management, propagation of pollutants etc. These simulations could be, in many cases, the only financially acceptable tool to carry out an investigation. Current studies within various fields of applications include not only physical comprehension aspects of flow and energy or solute transport in saturated or unsaturated media but also numerical aspects in deriving strong complex equations. Among the various fields of applications generally two types of problems can be observed. Those associated with the pollution of the environment and those linked to water management. The former are essentially a problem in industrialized countries, the latter are a major source of concern in North-Africa.