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:
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:
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.
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.
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 412 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.
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 210 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.
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
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.
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:
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.
Download or read book Density Functional Theory Calculations written by Sergio Ricardo De Lazaro and published by BoD – Books on Demand. This book was released on 2021-02-03 with total page 120 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a contribution to the fast and broad Density Functional Theory (DFT) applications of the last few years. Since 2000, the DFT has grown exponentially in several computational areas because of its versatility and reliability to calculate energy from electronic density. The fast DFT’s calculations show how scientists develop more codes focused to simulate molecular and material properties reaching better conclusions than with previous theories. More powerful computers and lower computational costs have certainly assisted the increased growth of interest in this theory. Each chapter presents a specific subject contributing to a vision of the great potential of the quantum/DFT simulations in high pressure, chemical reactivity, ionic liquid, chemoinformatic, molecular docking, and non-equilibrium state.
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
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
Download or read book Understanding Molecular Simulation written by Daan Frenkel and published by Elsevier. This book was released on 2001-10-19 with total page 661 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on: Transition path sampling and diffusive barrier crossing to simulaterare events Dissipative particle dynamic as a course-grained simulation technique Novel schemes to compute the long-ranged forces Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations Multiple-time step algorithms as an alternative for constraints Defects in solids The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules Parallel tempering for glassy Hamiltonians Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.
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:
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
Download or read book Application and Characterization of Surfactants written by Reza Najjar and published by BoD – Books on Demand. This book was released on 2017-07-05 with total page 318 pages. Available in PDF, EPUB and Kindle. Book excerpt: The surfactants are among the materials that have a significant importance in everyday life of human. The rapid growth in science and technology has opened new horizons in a very wide range, in which the surfactants play a major and vital role. Hence, the increasing number of applications as well as arising environmental issues has made this relatively old topic still a hot research theme. In the first section of this book, some of the applications of surfactants in various fields such as biology and petroleum industry, as well as their environmental effects, are described. In Section 2 some experimental techniques used for characterization of the surfactants have been discussed.
