Stochastic Dynamics Simulations of Surfactant Self-assembly PDF Download
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Author: Friedrich Klemens Von Gottberg
Publisher:
ISBN:
Category :
Languages : en
Pages : 195
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Author: Friedrich Klemens Von Gottberg
Publisher:
ISBN:
Category :
Languages : en
Pages : 195
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Author: Gunjan Mohan
Publisher:
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Category :
Languages : en
Pages :
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We demonstrate that neglecting their contribution leads to qualitative discrepancies in predicted surfactant addition rates and propose a stochastic model for the monomer addition which takes the additional degrees of freedom into account. The model parameters are extracted from molecular dynamics simulations and the surfactant addition rates are determined from Brownian dynamics simulations of this model. The obtained addition and removal rates are then incorporated into the kinetic model of micelle formation and disintegration. It is expected that insights gained in the course of development of the multi-scale model for this relatively simple self-assembly process will aid in the development of models for dynamics of more complex processes in amphiphilic systems such as collision of reverse micelles involved in formation of nanoparticles, rheology of worm-like micellar solutions, and fusion of lipid bilayers.
Author: Yong Nam Ahn
Publisher:
ISBN:
Category :
Languages : en
Pages : 159
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We observe that the system trajectory on the free energy landscape is multi-dimensional and cannot be reduced to motion along a one-dimensional path on this surface. In order to elucidate the collective dynamics of the multiple degrees of freedom, the most likely path is identified on the free energy landscapes. Since the majority of natural and artificial surfactants are ionic, we also study the effects of electrostatic interactions on self-assembly of ionic surfactants. By solving the Poisson equation, it is shown that electrostatic potentials effectively increase (decrease) energy barriers of the addition (removal) of a surfactant molecule to (from) a micelle. It is anticipated that the approaches discussed in this study can be extended to investigation of more complex dynamic processes in amphiphilic systems.
Author: Raoul Zana
Publisher: CRC Press
ISBN: 1420028227
Category : Science
Languages : en
Pages : 539
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Dynamics of Surfactant Self-Assemblies explains the dynamics of micellar equilibria, tracking surfactant exchange, and micelle formation/breakdown processes. Highlighting the structural similarities of amphiphilic block copolymers to surfactants, this volume elucidates the dynamics of more complex self-assemblies that surfactants and amphiphilic bl
Author: Beena Rai
Publisher: CRC Press
ISBN: 1439840784
Category : Science
Languages : en
Pages : 400
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Book Description
Molecular modeling (MM) tools offer significant benefits in the design of industrial chemical plants and material processing operations. While the role of MM in biological fields is well established, in most cases MM works as an accessory in novel products/materials development rather than a tool for direct innovation. As a result, MM engineers and practitioners are often seized with the question: "How do I leverage these tools to develop novel materials or chemicals in my industry?" Molecular Modeling for the Design of Novel Performance Chemicals and Materials answers this important question via a simple and practical approach to the MM paradigm. Using case studies, it highlights the importance and usability of MM tools and techniques in various industrial applications. The book presents detailed case studies demonstrating diverse applications such as mineral processing, pharmaceuticals, ceramics, energy storage, electronic materials, paints, coatings, agrochemicals, and personal care. The book is divided into themed chapters covering a diverse range of industrial case studies, from pharmaceuticals to cement. While not going too in-depth into fundamental aspects, the book covers almost all paradigms of MM, and references are provided for further learning. The text includes more than 100 color illustrations of molecular models.
Author: Sarah Jane Gray
Publisher:
ISBN:
Category :
Languages : en
Pages :
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Author: D. P. Landau
Publisher: Springer Science & Business Media
ISBN: 3642596894
Category : Science
Languages : en
Pages : 238
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More than a decade ago, because of the phenomenal growth in the power of computer simulations, The University of Georgia formed the first institutional unit devoted to the use of simulations in research and teaching: The Center for Simulational Physics. As the simulations community expanded further, we sensed a need for a meeting place for both experienced simulators and neophytes to discuss new techniques and recent results in an environment which promoted extended discussion. As a consequence, the Center for Sim ulational Physics established an annual workshop on Recent Developments in Computer Simulation Studies in Condensed Matter Physics. This year's workshop was the twelfth in this series. It was held at The University of Geor gia, March 8-12, 1999 as an unofficial satellite conference to the Centennial Meeting of the American Physical Society in Atlanta, GA. The continued interest shown by the scientific community demonstrates quite clearly the useful purpose which the series has served. These proceedings provide a "sta tus report" on a number of important topics. This volume is published with the goal of timely dissemination of the material to a wider audience. We wish to offer special thanks to IBM Corporation for their generous support of this year's workshop. This volume contains both invited papers and contributed presentations on problems in both classical and quantum condensed matter physics. We hope that each reader will benefit from specialized results as well as profit from exposure to new algorithms, methods of analysis, and conceptual devel opments.
Author:
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Languages : en
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Fully atomistic computer simulations of surfactant self-assembly are extremely challenging because of the different length scales and the associated different times scales, implying large system sizes and tediously long simulations. To overcome this, the uninteresting degrees of freedom at the atomistic level can be integrated out leading to a meso-scale model, which can span the required length and time scales with less computational burden. We use such a meso-scale model to study surfactant self-assembly and how alcohols affect this self-assembly behavior in supercritical carbon dioxide. Here the surfactants and alcohols are represented as a chain of beads where each bead represents a set of atoms. This model is implemented into lattice Monte Carlo simulations. We show that short chain alcohols act as cosurfactants by concentrating in the surfactant layer of the aggregates, strongly decreasing micellar size and increasing the number of aggregates. In contrast long chain alcohols act as cosolvents by concentrating more in the solvent and increasing the micellar size. We then focus on systematically constructing a meso-scale model that preserves the important aspects of the atomistic model, while spanning these different length and time scales. The process of constructing this meso-scale model from the corresponding atomistic model is called coarse-graining. We first explore the rigorous coarse-graining technique in which we match the partition function of the atomistic model with that of the meso-scale model. Such a rigorous procedure has the advantage that it leads to the reproduction of all the structural and thermodynamic properties of the atomistic model in the meso-scale model. We develop a procedure to calculate the rigorous 1, 2 ... N-body effective interactions using Widom's particle insertion method. We implement this rigorous procedure for a binary ArD r system, where the degrees of freedom of Ar are integrated out. We observed that the structure at.
Author: Juho Sakari Lintuvuori
Publisher:
ISBN:
Category : Molecules
Languages : en
Pages :
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Computer simulations can be used in parallel with experimental techniques to gain valuable insights into physical systems, test theoretical models or predict new be- haviour of molecular materials. Long time and large length scales, in combination with problems of phase space sampling, present a grand challenge for simulations of self-organising molecular materials. In the work presented in this thesis, the aim has been to develop and apply new or recent simulation models and methods to address these issues, with the aim of producing improved simulations of molecular materials. A new anisotropic model for simulating mesogenic systems has been developed, based on a soft core spherocylinder potential. This model is tested for single site systems and a multipedal liquid crystalline molecule, using conventional molecular dynamics simulations. It is used also to map out an approximate phase diagram for a main chain liquid crystalline polymer as a function of the volume fraction of the mesogenic unit; and to study the e?ects of a chiral medium on?exible achiral dopant molecules. Results here, show a preferential selection of conformations of similar chirality to the solvent. Later in the thesis, this new soft core spherocylinder model, is combined with a recently developed simulation methdology, Statistical Temperature Molecular Dynamics, to study the isotropic-nematic phase transition of a single site mesogen and the isotropic-lamellar phase transition of a model rod- coil diblock copolymer, using a single simulation to span the temperature window corresponding to the phase transition. Additional simulations combine a mesoscopic simulation method, Stochastic Ro- tational Dynamics, with a coarse grained surfactant model. This allows a computa- tionally e?cient solvent description while maintaining correct hydrodynamics. Re- sults presented here include the formation of a bilayer, via spontaneous self-assembly of surfactant molecules, and information on the pathways of micelle formation. In the?nal result chapter of this thesis, Hamiltonian replica exchange simulations are performed employing soft-core replicas for a Gay-Berne system. The simulation results show an order of magnitude increase in equilibration speed of the ordered phase when compared to conventional simulations of a Gay-Berne?uid.
Author: Elaine R. Chan
Publisher:
ISBN:
Category :
Languages : en
Pages : 560
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