Download or read book Multiscale Simulations of Liquid liquid Interfaces From Lipid Membrane to Graphene written by Alireza Soleimani and published by . This book was released on 2023 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: There is an increasing demand to enhance the development of coarse-grained models in order to facilitate highly efficient simulations of realistic biological systems. In our endeavor to tackle this challenge, in chapter 2, taking advantage of evolutionary algorithms, we constructed a highly coarse-grained membrane model that not only exhibits the realistic behavior of lipid membranes such as self-assembly into bilayers, vesicle formation, membrane fusion, and the formation of the gel phase, but also accurately reproduces experimentally observed structural and thermodynamic properties of mem...

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.

Download or read book Understanding and Engineering Molecular Interactions and Electronic Transport at 2D Materials Interfaces written by Chih-Jen Shih (Ph. D.) and published by . This book was released on 2014 with total page 302 pages. Available in PDF, EPUB and Kindle. Book excerpt: 2D materials are defined as solids with strong in-plane chemical bonds but weak out-of-plane, van der Waals (vdW) interactions. In order to realize potential applications of 2D materials in the areas of optoelectronics, surface modification, and complex materials, there are many engineering challenges associated with understanding and engineering molecular interactions at 2D materials interfaces, which requires understanding and engineering multiscale physical phenomena. With this in mind, the goal of this thesis has been to combine continuum modeling, molecular dynamics (MD) simulations, chemical synthesis, and device fabrication to understand and engineer molecular interactions at 2D materials interfaces at different length scales. The three main topics considered include: (i) wetting behavior of graphene (micrometer scale), (ii) solution processing of graphene and graphene oxide (nanometer scale), and (iii) electronic modification in graphene and molybdenum disulfide (atomic scale). The first part of my thesis investigates the wetting behavior of graphene-coated surfaces. Based on the classical theory of van der Waals interactions, monolayer graphene acts like a "nonlinear translucent" barrier, transmitting about 30% of the original water-substrate interactions through it. The contact angle on a graphene-coated substrate is determined by both liquid-graphene and liquid- substrate interactions. This, in turn, results in different degrees of "wetting transparency". By combining theoretical analysis, MD simulations, and contact angle measurements, I show that monolayer graphene becomes more "transparent" to wetting on hydrophilic substrates and more "opaque" to wetting on hydrophobic substrates. The second part of my thesis develops a fundamental understanding and engineering strategies to disperse graphene and graphene oxide in a liquid phase. The mechanism of stabilization of liquid-phase exfoliated graphene sheets in polar solvents is investigated using potential of mean force (PMF) calculations and MD simulations. Along with a kinetic theory of colloid aggregation, the graphene sheets are predicted to aggregate based on thermodynamic arguments. Because of the different affinities of various solvents for the surface of graphene, efficient solvents can enhance the stability of the graphene sheets by: (i) reducing the depth of the vdW well, and (ii) increasing the energy barrier. Using the calculated PMF curves associated with different solvents, with only one adjustable parameter, the kinetic theory is able to predict the lifetimes of graphene sheets, including ranking the five solvents considered in terms of their ability to stabilize graphene. In addition, I present an advanced concept for the layer-controlled production of pristine large graphene dispersions. The use of ionic graphite intercalation compounds to produce Stage-2 and Stage-3 graphite intercalation compounds (GICs) are shown to be excellent precursors for the production of bilayer and tri-layer graphene dispersions. When combined with an on-chip separation method, a population of large area graphene flakes is produced, such that conventional photolithography is enabled for top-gate device fabrication. My present approach enables the only viable route at this time to produce AB stacked bi- and tri-layer graphene on arbitrary substrates on a large scale. Moreover, a comparative study that combines experiments and MD simulations is carried out to understand the effects of pH on the colloidal stability and surface activity of graphene oxide (GO) aqueous solutions. The reported pH-dependent behavior originates from the degree of deprotonation of the carboxyl groups at the edge of GO sheets. At low pH, the carboxyl groups are protonated, such that the GO sheets become less hydrophilic and form suspended GO aggregates. The GO aggregates formed at lower pH are found to be surface active and do not exhibit the salient critical-micelle-concentration (CMC) feature associated with the formation of surfactant micelles. At higher pH, the carboxyl groups are deprotonated and the strong hydrophilicity of the edge carboxyl groups pulls the GO sheets into bulk water, making GO behave like a regular salt dissolved in water. A series of surface tension measurements further suggests that GO does not behave like a conventional surfactant in both pH 1 and pH 14 aqueous solutions. The third part of my thesis develops engineering strategies to modify electronic characteristics of graphene using molecular adsorption, covalent functionalization, and a molybdenum disulfide (MoS2) - graphene heterojunction. I investigate the effects of surfactant adsorbates on transport characteristics in graphene transistors. The surfactant adsorbates are found to: (i) transfer electrons to graphene, (ii) scatter carrier transport, and (iii) induce more electron-hole puddles on the SiO2 substrate. The mechanism behind the unusually observed behaviors can be rationalized using a new theoretical model based on the self-consistent transport theory. I find that the change in transport characteristics is surfactant-dependent, and results from the interactions between the surfactant adsorbates, graphene, and the underlying SiO2 . In addition, I demonstrate an efficient method to covalently functionalize monolayer and bilayer graphene (MLG and BLG) in a precise and controllable manner using electrochemical aryl diazonium chemistry. Using this method, for the first time, I study the transport characteristics of bottom-gated MLG and dual-gated BLG field effect transistor (FET) devices as a function of the degree of functionalization, which provides insight on the electronic transport in functionalized graphene. I show that the electronic transport in functionalized graphene is limited by the formation of electron-hole puddles and mid-gap states due to chemical functionalization. A more significant transport band gap can be created in functionalized BLG at a highly positive transverse electric displacement field. Moreover, I investigate charge transfer, photoluminescence, and gate-controlled electronic transport in the junction between two 2D materials - MoS2 and graphene. Without applying any transverse electric fields, there is a significant number of electrons transferred from MoS2 to graphene due to their work function difference. The charge transfer also results in the formation of a Schottky barrier at the interface, increasing interlayer impedance between the two materials. Despite the interlayer impedance, the quantum yield for MoS2 in the heterostructure is still considerably quenched, since the hot carriers generated in MoS2 during photoexcitation can overcome the barrier readily, subsequently being collected by the adjacent graphene layer. I fabricate FET devices comprised of the MoS2 - graphene heterostructure, and show that the interlayer impedance can be further manipulated by the gate and drain voltages, demonstrating a new type of FET device, which enables a controllable transition from NMOS digital to bipolar characteristics. I show that an on/off current ratio ~100 can be achieved without sacrificing the field-effect electron mobilities in graphene. This thesis advances our understanding on how to engineer molecular interactions at 2D materials interfaces. Specifically, I demonstrate that by combining continuum theory, MD simulations, chemical synthesis, and device fabrication, one can elucidate the multiscale physics underlying these interactions, and further propose new engineering approaches to overcome the associated challenges. There is ample opportunity and need for the combined theoretical and experimental studies in this emerging field to understand and design these nanoscale materials for various electronic, energy, and environmental applications. As reflected in this thesis, it is hoped that the interactive connections between theories and experiments, as well as the engineering innovations driven by multiscale understanding, will significantly facilitate the development of 2D materials commercialization.

Download or read book Modeling the Behavior of the Graphene to Liquid Interfaces in an Electrolytic Liquid written by Caitlin Duffner and published by . This book was released on 2016 with total page 88 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understanding the mechanism for charge transfer between a graphene biosensor and its electrodes within an electrolyte solution is vital to better understand the sources of electrical noise in the system. By measuring the effective resistance and capacitance of the system at different frequencies, it is possible to develop a circuit model of the system's electrical behavior. This model provides a deeper understanding of the fundamental interactions that occur in a top-gated graphene device and provides opportunities to improve a signal. To reduce noise created at the liquid to graphene interface, a buffer layer of Yttrium Oxide was applied. While the buffer layer did not work as expected, this type of experimental approach and model will provide deeper understanding of the electrical noise.

Download or read book Exploring Computational Pharmaceutics written by Defang Ouyang and published by John Wiley & Sons. This book was released on 2024-06-21 with total page 629 pages. Available in PDF, EPUB and Kindle. Book excerpt: Provides an extensive and up-to-date overview of the theory and application of computational pharmaceutics in the drug development process Exploring Computational Pharmaceutics - AI and Modeling in Pharma 4.0 introduces a variety of current and emerging computational techniques for pharmaceutical research. Bringing together experts from academia, industry, and regulatory agencies, this edited volume also explores the current state, key challenges, and future outlook of computational pharmaceutics while encouraging development across all sectors of the field. Throughout the text, the authors discuss a wide range of essential topics, from molecular modeling and process simulation to intelligent manufacturing and quantitative pharmacology. Building upon Exploring Computational Pharmaceutics - AI and Modeling in Pharma 4.0, this new edition provides a multi-scale perspective that reveals the physical, chemical, mathematical, and data-driven details of pre-formulation, formulation, process, and clinical studies, in addition to in vivo prediction in the human body and precision medicine in clinical settings. Detailed chapters address both conventional dosage forms and the application of computational technologies in advanced pharmaceutical research, such as dendrimer-based delivery systems, liposome and lipid membrane research, and inorganic nanoparticles. A major contribution to the development and promotion of computational pharmaceutics, this important resource: Discusses the development track, achievements, and prospects of computational pharmaceutics Presents multidisciplinary research to help physicists, chemists, mathematicians, and computer scientists locate problems in the field of drug delivery Covers a wide range of technologies, including complex formulations for water-insoluble drugs, protein/peptide formulations, nanomedicine, and gene delivery systems Focuses on the application of cutting-edge computational technologies and intelligent manufacturing of emerging pharmaceutical technologies Includes a systematic overview of computational pharmaceutics and Pharma 4.0 to assist non-specialist readers Covering introductory, advanced, and specialist topics, Exploring Computational Pharmaceutics - AI and Modeling in Pharma 4.0 is an invaluable resource for computational chemists, computational analysts, pharmaceutical chemists, process engineers, process managers, and pharmacologists, as well as computer scientists, medicinal chemists, clinical pharmacists, material scientists, and nanotechnology specialists working in the field.

Download or read book Modeling Characterization and Production of Nanomaterials written by and published by Elsevier. This book was released on 2015-03-17 with total page 555 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nano-scale materials have unique electronic, optical, and chemical properties which make them attractive for a new generation of devices. Part one of Modeling, Characterization, and Production of Nanomaterials: Electronics, Photonics and Energy Applications covers modeling techniques incorporating quantum mechanical effects to simulate nanomaterials and devices, such as multiscale modeling and density functional theory. Part two describes the characterization of nanomaterials using diffraction techniques and Raman spectroscopy. Part three looks at the structure and properties of nanomaterials, including their optical properties and atomic behaviour. Part four explores nanofabrication and nanodevices, including the growth of graphene, GaN-based nanorod heterostructures and colloidal quantum dots for applications in nanophotonics and metallic nanoparticles for catalysis applications. Comprehensive coverage of the close connection between modeling and experimental methods for studying a wide range of nanomaterials and nanostructures Focus on practical applications and industry needs, supported by a solid outlining of theoretical background Draws on the expertise of leading researchers in the field of nanomaterials from around the world

Download or read book Chemical Engineering Progress written by and published by . This book was released on 2006 with total page 940 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Multiscale Biomechanics and Tribology of Inorganic and Organic Systems written by Georg-Peter Ostermeyer and published by . This book was released on 2021 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This open access book gathers authoritative contributions concerning multiscale problems in biomechanics, geomechanics, materials science and tribology. It is written in memory of Sergey Grigorievich Psakhie to feature various aspects of his multifaceted research interests, ranging from theoretical physics, computer modeling of materials and material characterization at the atomic scale, to applications in space industry, medicine and geotectonics, and including organizational, psychological and philosophical aspects of scientific research and teaching as well. This book covers new advances relating to orthopedic implants, concerning the physiological, tribological and materials aspects of their behavior; medical and geological applications of permeable fluid-saturated materials; earthquake dynamics together with aspects relating to their managed and gentle release; lubrication, wear and material transfer in natural and artificial joints; material research in manufacturing processes; hard-soft matter interaction, including adhesive and capillary effects; using nanostructures for influencing living cells and for cancer treatment; manufacturing of surfaces with desired properties; self-organization of hierarchical structures during plastic deformation and thermal treatment; mechanics of composites and coatings; and many more. Covering established knowledge as well as new models and methods, this book provides readers with a comprehensive overview of the field, yet also with extensive details on each single topic.

Download or read book DNA Interactions with Polymers and Surfactants written by Rita Dias and published by John Wiley & Sons. This book was released on 2008-07-14 with total page 550 pages. Available in PDF, EPUB and Kindle. Book excerpt: A broad overview of the interaction of DNA with surfactants and polymers Due to the potential benefits of biotechnology, interest in the interaction between DNA and surfactants and polymers has become increasingly significant. Now, DNA Interactions with Polymers and Surfactants provides an extensive, up-to-date overview of the subject, giving readers a basis for understanding the factors leading to complexation between DNA and different cosolutes, including metal ions, polyelectrolytes, spermine, spermidine, surfactants and lipids, and proteins. Topical coverage includes: Polyelectrolytes, physico-chemical aspects and biological significance Solution behavior of nucleic acids Single DNA molecules: compaction and decompaction Interaction of DNA with surfactants and cationic polymers Interactions of histones with DNA DNA-DNA interactions The hydration of DNA-amphiphile complexes DNA-surfactant/lipid complexes at liquid interfaces DNA and DNA-surfactant complexes at solid surfaces The role of correlation forces for DNA-cosolute interactions Simulations of polyions Cross-linked DNA gels and gel particles DNA as an amphiphilic polymer Lipid-DNA interactions Covering both theoretical and practical aspects of the subject, DNA Interactions with Polymers and Surfactants is an ideal resource for chemists and biochemists working in gene and DNA delivery research in industry and academia, as well as for cell biologists, chemical engineers, molecular biologists, and development biologists in the pharmaceutical industry.

Download or read book Modern Techniques of Surface Science written by D. P. Woodruff and published by Cambridge University Press. This book was released on 1994-03-03 with total page 612 pages. Available in PDF, EPUB and Kindle. Book excerpt: Revised and expanded second edition of the standard work on new techniques for studying solid surfaces.

Download or read book Progress in Clinical and Biological Research written by George J. Brewer and published by . This book was released on 1988 with total page 520 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Microscale Surface Tension and Its Applications written by Pierre Lambert and published by MDPI. This book was released on 2019-10-21 with total page 240 pages. Available in PDF, EPUB and Kindle. Book excerpt: Building on advances in miniaturization and soft matter, surface tension effects are a major key to the development of soft/fluidic microrobotics. Benefiting from scaling laws, surface tension and capillary effects can enable sensing, actuation, adhesion, confinement, compliance, and other structural and functional properties necessary in micro- and nanosystems. Various applications are under development: microfluidic and lab-on-chip devices, soft gripping and manipulation of particles, colloidal and interfacial assemblies, fluidic/droplet mechatronics. The capillary action is ubiquitous in drops, bubbles and menisci, opening a broad spectrum of technological solutions and scientific investigations. Identified grand challenges to the establishment of fluidic microrobotics include mastering the dynamics of capillary effects, controlling the hysteresis arising from wetting and evaporation, improving the dispensing and handling of tiny droplets, and developing a mechatronic approach for the control and programming of surface tension effects. In this Special Issue of Micromachines, we invite contributions covering all aspects of microscale engineering relying on surface tension. Particularly, we welcome contributions on fundamentals or applications related to: Drop-botics: fluidic or surface tension-based micro/nanorobotics: capillary manipulation, gripping, and actuation, sensing, folding, propulsion and bio-inspired solutions; Control of surface tension effects: surface tension gradients, active surfactants, thermocapillarity, electrowetting, elastocapillarity; Handling of droplets, bubbles and liquid bridges: dispensing, confinement, displacement, stretching, rupture, evaporation; Capillary forces: modelling, measurement, simulation; Interfacial engineering: smart liquids, surface treatments; Interfacial fluidic and capillary assembly of colloids and devices; Biological applications of surface tension, including lab-on-chip and organ-on-chip systems.

Download or read book Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio Lammps and Gromacs written by Sumit Sharma and published by Elsevier. This book was released on 2019-08-09 with total page 368 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs presents the three major software packages used for the molecular dynamics simulation of nanocomposites. The book explains, in detail, how to use each of these packages, also providing real-world examples that show when each should be used. The latter two of these are open-source codes which can be used for modeling at no cost. Several case studies how each software package is used to predict various properties of nanocomposites, including metal-matrix, polymer-matrix and ceramic-matrix based nanocomposites. Properties explored include mechanical, thermal, optical and electrical properties. This is the first book that explores methodologies for using Materials Studio, Lammps and Gromacs in the same place. It will be beneficial for students, researchers and scientists working in the field of molecular dynamics simulation. Gives a detailed explanation of basic commands and modules of Materials Studio, Lammps and Gromacs Shows how Materials Studio, Lammps and Gromacs predict mechanical, thermal, electrical and optical properties of nanocomposites Uses case studies to show which software should be used to solve a variety of nanoscale modeling problems

Download or read book Directions In Condensed Matter Physics Memorial Volume In Honor Of Shang keng Ma written by Geoffrey Grinstein and published by World Scientific. This book was released on 1986-08-01 with total page 270 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume collects several in-depth articles giving lucid discussions on new developments in statistical and condensed matter physics. Many, though not all, contributors had been in touch with the late S-K Ma. Written by some of the world's experts and originators of new ideas in the field, this book is a must for all researchers in theoretical physics. Most of the articles should be accessible to diligent graduate students and experienced readers will gain from the wealth of materials contained herein.

Download or read book Adsorption and Phase Behaviour in Nanochannels and Nanotubes written by Lawrence J. Dunne and published by Springer Science & Business Media. This book was released on 2009-09-24 with total page 301 pages. Available in PDF, EPUB and Kindle. Book excerpt: Channels of nanotubular dimensions exist in a variety of materials (examples are carbon nanotubes and the nanotubular channels of zeolites and zeotypes) and show promise for numerous applications due to their unique properties. One of their most important properties is their capacity to adsorb molecules and these may exist in a variety of phases. "Adsorption and Phase Behaviour in Nanochannels and Nanotubes" provides an excellent review of recent and current work on adsorption on nanometerials. It is an impressive collection of papers dealing with the adsorption and phase behaviour in nanoporous materials from both experimental and theoretical perspectives. "Adsorption and Phase Behaviour in Nanochannels and Nanotubes" focuses on carbon nanotubes as well as zeolites and related materials.

Download or read book New Algorithms for Macromolecular Simulation written by Benedict Leimkuhler and published by Springer Science & Business Media. This book was released on 2006-03-22 with total page 364 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular simulation is a widely used tool in biology, chemistry, physics and engineering. This book contains a collection of articles by leading researchers who are developing new methods for molecular modelling and simulation. Topics addressed here include: multiscale formulations for biomolecular modelling, such as quantum-classical methods and advanced solvation techniques; protein folding methods and schemes for sampling complex landscapes; membrane simulations; free energy calculation; and techniques for improving ergodicity. The book is meant to be useful for practitioners in the simulation community and for those new to molecular simulation who require a broad introduction to the state of the art.

Download or read book Ab Initio Molecular Dynamics written by Dominik Marx and published by Cambridge University Press. This book was released on 2009-04-30 with total page 503 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.