Dissipative Particle Dynamics Simulations of Surfactant Systems PDF Download
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Author: Sarah Jane Gray
Publisher:
ISBN:
Category :
Languages : en
Pages :
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Author: Sarah Jane Gray
Publisher:
ISBN:
Category :
Languages : en
Pages :
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Author: Ming-Tsung Lee
Publisher:
ISBN:
Category : Particles
Languages : en
Pages : 131
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Author: Runfang Mao
Publisher:
ISBN:
Category : Energy dissipation
Languages : en
Pages : 33
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Book Description
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:
Category :
Languages : en
Pages :
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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: 3030164438
Category : Science
Languages : en
Pages : 412
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Book Description
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: 3110739763
Category : Science
Languages : en
Pages : 210
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Book Description
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: 0128241993
Category : Computers
Languages : en
Pages : 360
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Book Description
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: 9780443136658
Category : Medical
Languages : en
Pages : 0
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Book Description
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.
Author: Henri L. Rosano
Publisher: CRC Press
ISBN: 9780824774394
Category : Science
Languages : en
Pages : 464
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Book Description
Author: Ashim Dutta
Publisher: BoD – Books on Demand
ISBN: 1839628960
Category : Science
Languages : en
Pages : 166
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Book Description
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.
