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Author : Sarah Jane Gray
Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (16 download)
Download or read book Dissipative Particle Dynamics Simulations of Surfactant Systems written by Sarah Jane Gray and published by . This book was released on 2018 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Ming-Tsung Lee
Publisher :
ISBN 13 :
Total Pages : 131 pages
Book Rating : 4.:/5 (936 download)
Download or read book Dissipative Particle Dynamics Simulation for Self-assembly of Polymer and Surfactant Solution written by Ming-Tsung Lee and published by . This book was released on 2015 with total page 131 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Runfang Mao
Publisher :
ISBN 13 :
Total Pages : 33 pages
Book Rating : 4.:/5 (945 download)
Download or read book Design and Testing of Mesoscale Models of Industrial Surfactants by Dissipative Particle Dynamics written by Runfang Mao and published by . This book was released on 2016 with total page 33 pages. Available in PDF, EPUB and Kindle. Book excerpt: Dissipative particle dynamics simulation with novel model is applied to predict aggregation in ionic surfactants. Anionic surfactant sodium dodecyl sulfate (SDS) and cationic surfactant cetyl trimethyl ammonium bromide (CTAB) are chosen as characteristic examples. Coarse-grained models are constructed from infinite dilution activity coefficient in reference solutions and atomistic simulations. Ionic groups are modeled as beads with charges distributed around the bead centers and placed in implicit dielectric medium. The model of ionic surfactant semi-quantitatively reproduces the dependence of self-assembly in solutions of CTAB and SDS on surfactant concentration, the molarity of added electrolyte. In particular, the decline of the free surfactant concentration with increasing total surfactant loading, as well as the aggregation transition in single-component surfactant cause by salt addition are predicted correctly. Addition of CTAB to a micellar solution of SDS causes a transition to worm-like micelles and then to mini-vesicles. This systematic methodology has been further extended to carbopol system. A stable carbopol film has been observed after equilibrium based on this model. Further investigation to study rheology of surfactant-carbopol system are required in future work, like add surfactant into this system.
Author : Neil Denham
Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (16 download)
Download or read book A Mesoscale Dynamics Study of the Phases in Surfactant-water Ternary Systems written by Neil Denham and published by . This book was released on 2008 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: A mesoscale dynamics simulation using a Dissipative Particle Dynamics regime was developed to investigate the ability of small molecules to control phase structures in non-ionic surfactant-water systems. The ability to control phase structure has positive implications for potential templating applications which require ordered and stable phases with high surface curvature. The phases present in such systems were successfully modelled, the results of which compare well with experiment. Additives which decreased the surface curvature of the interfacial region included oils and long-chained alcohols. These molecules destabilised high-surface curvature phases, such as the bicontinuous cubic and mesh phases, in favour of the lamellar phase. However, the addition of anaesthetics and short-chained alcohols, which are small amphiphilic molecules, promote surface curvature, and there is an optimum chain length for maximum stability of the mesh phase. Coulombic interactions, although unsuccessfully modelled with the simulations, were found to be important through Langmuir trough investigations adding ionic and nonionic anaesthetics to non-ionic surfactant and ionic lipid monolayers, as ionic monolayer-anaesthetic combinations showed a larger increase in surface pressure compared to the non-ionic monolayer-anaesthetic combination. It is therefore very difficult to engineer phase structures for templating applications because the extreme chemical environment in the templating solution would serve to destabilise any high surface curvature these additives would stabilise.
Author : Huixiao Hong
Publisher : Springer
ISBN 13 : 3030164438
Total Pages : 416 pages
Book Rating : 4.0/5 (31 download)
Download or read book Advances in Computational Toxicology written by Huixiao Hong and published by Springer. This book was released on 2019-05-21 with total page 416 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a comprehensive review of both traditional and cutting-edge methodologies that are currently used in computational toxicology and specifically features its application in regulatory decision making. The authors from various government agencies such as FDA, NCATS and NIEHS industry, and academic institutes share their real-world experience and discuss most current practices in computational toxicology and potential applications in regulatory science. Among the topics covered are molecular modeling and molecular dynamics simulations, machine learning methods for toxicity analysis, network-based approaches for the assessment of drug toxicity and toxicogenomic analyses. Offering a valuable reference guide to computational toxicology and potential applications in regulatory science, this book will appeal to chemists, toxicologists, drug discovery and development researchers as well as to regulatory scientists, government reviewers and graduate students interested in this field.
Author : Ponnadurai Ramasami
Publisher : Walter de Gruyter GmbH & Co KG
ISBN 13 : 3110739801
Total Pages : 260 pages
Book Rating : 4.1/5 (17 download)
Download or read book Theoretical and Computational Chemistry Aspects written by Ponnadurai Ramasami and published by Walter de Gruyter GmbH & Co KG. This book was released on 2021-10-25 with total page 260 pages. Available in PDF, EPUB and Kindle. Book excerpt: Based on "The Virtual Conference on Chemistry and its Applications (VCCA-2020) - Research and Innovations in Chemical Sciences: Paving the Way Forward" held in August 2020 and organized by the Computational Chemistry Group of the University of Mauritius. The chapters reflect a wide range of fundamental and applied research in the chemical sciences and interdisciplinary subjects.
Author : Syed Ahmad Imtiaz
Publisher : Elsevier
ISBN 13 : 0128241993
Total Pages : 360 pages
Book Rating : 4.1/5 (282 download)
Download or read book Modelling of Chemical Process Systems written by Syed Ahmad Imtiaz and published by Elsevier. This book was released on 2023-07-25 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: Models and simulations are widely being used for design, optimization, fault detection and diagnosis, and various other decision-making purposes. Increasingly, models are developed at different scales and levels, all the way from molecular level to the large-scale process systems scale. Modelling of Chemical Process Systems gives readers a feel for the multiscale modelling. As models have been developed for various applications, a general systematic method for building model has emerged. This book starts with the history of modelling and its usefulness, describing modelling steps in detail. Examples have been chosen carefully from both conventional chemical process systems to contemporary systems, including fuel cell and bioprocesses. Modelling theories are complemented with case studies that explain step-by-step modelling methodologies. This book also introduces the application of machine learning techniques to model chemical process systems. This makes the book an indispensable reference for academics and professionals working in modelling and simulation. - Includes case studies that explain step-by-step modelling methodologies - Covers detailed multiscale modelling of chemical processes, providing examples from traditional and novel areas - Provides modelling insight at micro and macro-scale levels, including machine learning techniques
Author : Alexander V. Neimark
Publisher : Academic Press
ISBN 13 : 0443136661
Total Pages : 0 pages
Book Rating : 4.4/5 (431 download)
Download or read book Dissipative Particle Dynamics written by Alexander V. Neimark and published by Academic Press. This book was released on 2025-04-01 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Dissipative particle dynamics (DPD): Fundamentals and Applications in Colloid and Interface Science is one of the most efficient mesoscale simulation methodologies for studying soft matter systems. Applied to nanostructured materials of supramolecular architecture, DPD bridges the gap between the microscopic atomistic and macroscopic continuum length and time scales.?The book comprehensively presents the fundamentals of DPD?theoretical formulations and computational strategies and provides a practical guidance for applications of DPD models to various colloidal and interfacial phenomena involving phase separations, self-assembly and transport in complex fluids, polymeric, surfactant, nanoparticle, and biological systems. In addition, the book contains instructive advice on efficient implementation of the DPD models in open-source computational packages. Since introduction of the principles of DPD methodology thirty years ago, multiple efforts have been performed to improve the computational basis of DPD and to devise advanced versions and modifications of the original DPD framework. The progress in parametrization techniques that can reproduce engineering properties of experimental systems attracted a lot of interest from the industrial community longing to use DPD models to characterize, help design and optimize the practical products. While there are numerous research papers, there is no book dedicated to the dissipative particle dynamics that provides a critical review of various DPD formulations, serves as a comprehensive reference source of multifaceted interdisciplinary applications, and provides a practical guidance for efficient computational implementation. - Comprehensive discussion on the foundations and latest advances in the DPD methodology, showcasing multiple interdisciplinary applications with appropriate examples, whilst providing a practical guidance to the choice and computational implementation of DPD models - Balanced synergistic presentation of the theoretical foundations, modern computational methodologies, and practical applications of dissipative particle dynamics suitable for interdisciplinary readership, including academics, industrial researchers, and students - Critical analysis of various DPD formulations with pragmatic recommendations how to choose, parameterize, and implement DPD models for computational simulations of specific systems - Demonstration of the multidisciplinary nature of DPD models on diverse practically relevant examples in materials, chemical, and biological science, and engineering
Author : Ashim Dutta
Publisher : BoD – Books on Demand
ISBN 13 : 1839628960
Total Pages : 166 pages
Book Rating : 4.8/5 (396 download)
Download or read book Surfactants and Detergents written by Ashim Dutta and published by BoD – Books on Demand. This book was released on 2022-09-28 with total page 166 pages. Available in PDF, EPUB and Kindle. Book excerpt: Surfactants are ubiquitous and have applications in diverse areas, including food, cosmetics, detergents, lubricants, enhanced oil recovery (EOR), and targeted drug delivery systems. Their wide diversity of applications owes to their unique structure, namely, a hydrophilic and a hydrophobic group present in the same molecule. Although most surfactants used industrially are synthetic, there is a growing need for natural surfactants, as the latter is obtainable from renewable sources and are less toxic and highly biodegradable in contrast to their synthetic counterparts. This book is a compilation of interesting articles by various experts that cover various applications of both synthetic and natural surfactants.
Author : Henri L. Rosano
Publisher : CRC Press
ISBN 13 : 9780824774394
Total Pages : 464 pages
Book Rating : 4.7/5 (743 download)
Download or read book Microemulsion Systems written by Henri L. Rosano and published by CRC Press. This book was released on 1987-03-27 with total page 464 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Atanas V. Koulov
Publisher : Academic Press
ISBN 13 : 0128125691
Total Pages : 236 pages
Book Rating : 4.1/5 (281 download)
Download or read book Surfactants in Biopharmaceutical Development written by Atanas V. Koulov and published by Academic Press. This book was released on 2023-08-25 with total page 236 pages. Available in PDF, EPUB and Kindle. Book excerpt: Surfactants in Biopharmaceutical Development addresses the progress, challenges and opportunities for surfactant research specific to pharmaceutical development, providing a broad range of important surfactant-related topics as they relate directly to the biopharmaceutical process. Chapters address fundamental topics, like mechanisms of protein stabilization by surfactants, the latest, state-of-the-art technology and methods to illustrate the practical application to biopharmaceutical development, forward-looking chapters on control strategies and novel surfactants, with a special focus on current regulatory aspects of paramount importance for biopharmaceutical companies and regulators. It has been widely recognized that surfactants provide protection to therapeutic proteins against interfacial stresses. Despite the fact that the very mechanism of protein stabilization by surfactants has not been completely understood, surfactants are universally regarded as critical functional excipients by the industry and by regulators. Describes the current state of research on surfactants in the context of biopharmaceutical development, drawing upon contributions from international experts across industry, academia, and regulators Addresses the opportunities and challenges associated with surfactants in biologic drug development Provides a defining resource for practitioners in the biopharmaceutical industry, regulators and academics by summarizing the latest knowledge of surfactants in biopharmaceutical development in one comprehensive volume
Author : Kenny B. Lipkowitz
Publisher : John Wiley & Sons
ISBN 13 : 0470890894
Total Pages : 515 pages
Book Rating : 4.4/5 (78 download)
Download or read book Reviews in Computational Chemistry, Volume 27 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2010-09-23 with total page 515 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Volume 27 covers brittle fracture, molecular detailed simulations of lipid bilayers, semiclassical bohmian dynamics, dissipative particle dynamics, trajectory-based rare event simulations, and understanding metal/metal electrical contact conductance from the atomic to continuum scales. Also included is a chapter on career opportunities in computational chemistry and an appendix listing the e-mail addresses of more than 2500 people in that discipline. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry." —JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)." —JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Author : Akira Satoh
Publisher : Elsevier
ISBN 13 : 0123851491
Total Pages : 333 pages
Book Rating : 4.1/5 (238 download)
Download or read book Introduction to Practice of Molecular Simulation written by Akira Satoh and published by Elsevier. This book was released on 2010-12-17 with total page 333 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents the most important and main concepts of the molecular and microsimulation techniques. It enables readers to improve their skills in developing simulation programs by providing physical problems and sample simulation programs for them to use. - Provides tools to develop skills in developing simulations programs - Includes sample simulation programs for the reader to use - Appendix explains Fortran and C languages in simple terms to allow the non-expert to use them
Author : Bastian E. Rapp
Publisher : Elsevier
ISBN 13 : 0128240237
Total Pages : 850 pages
Book Rating : 4.1/5 (282 download)
Download or read book Microfluidics written by Bastian E. Rapp and published by Elsevier. This book was released on 2022-10-07 with total page 850 pages. Available in PDF, EPUB and Kindle. Book excerpt: Microfluidics: Modeling, Mechanics and Mathematics, Second Edition provides a practical, lab-based approach to nano- and microfluidics, including a wealth of practical techniques, protocols and experiments ready to be put into practice in both research and industrial settings. This practical approach is ideally suited to researchers and R&D staff in industry. Additionally, the interdisciplinary approach to the science of nano- and microfluidics enables readers from a range of different academic disciplines to broaden their understanding. Alongside traditional fluid/transport topics, the book contains a wealth of coverage of materials and manufacturing techniques, chemical modification/surface functionalization, biochemical analysis, and the biosensors involved. This fully updated new edition also includes new sections on viscous flows and centrifugal microfluidics, expanding the types of platforms covered to include centrifugal, capillary and electro kinetic platforms. - Provides a practical guide to the successful design and implementation of nano- and microfluidic processes (e.g., biosensing) and equipment (e.g., biosensors, such as diabetes blood glucose sensors) - Provides techniques, experiments and protocols that are ready to be put to use in the lab, or in an academic or industry setting - Presents a collection of 3D-CAD and image files on a companion website
Download or read book Dissipative Particle Dynamics Study of the Water/benzene/caprolactam System in the Absence Or Presence of Non-ionic Surfactants written by and published by . This book was released on 2015 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Michael King
Publisher : John Wiley & Sons
ISBN 13 : 047057982X
Total Pages : 398 pages
Book Rating : 4.4/5 (75 download)
Download or read book Multiscale Modeling of Particle Interactions written by Michael King and published by John Wiley & Sons. This book was released on 2010-03-30 with total page 398 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : Richard B. Ross
Publisher : John Wiley & Sons
ISBN 13 : 047019166X
Total Pages : 300 pages
Book Rating : 4.4/5 (71 download)
Download or read book Multiscale Simulation Methods for Nanomaterials written by Richard B. Ross and published by John Wiley & Sons. This book was released on 2008-02-04 with total page 300 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book stems from the American Chemical Society symposium, Large Scale Molecular Dynamics, Nanoscale, and Mesoscale Modeling and Simulation: Bridging the Gap, that delved into the latest methodologies and applications for largescale, multiscale, and mesoscale modeling and simulation. It presents real-world applications of simulated and synthesized materials, including organic-, inorganic-, bio-, and nanomaterials, and helps readers determine the best method for their simulation. It gets novices up to speed quickly and helps experienced practitioners discover novel approaches and alternatives.
