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Showing 1 to 20 of 81 for “"Molecular Simulation"”.
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Phase equilibria from molecular simulation
… The focus of this thesis then was to develop a molecular level understanding of phase equilibria, and produce tools and models to predict phase stability. An emphasis was given to exploring solid-solid and solid-liquid equilibria and stability. Specifically, the work presented here aimed to …
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Molecular simulation of liquid crystalline
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Materials Science and Engineering, 1996.
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Molecular Simulation Of Nanoscale Transport Phenomena
… transport at the nanoscale using a fundamental molecular simulation method, namely molecular dynamics. This dissertation reports simulations of (1) ion intake by carbon nanotubes, (2) hydrogen storage in carbon nanotubes, (3) carbon nanotube growth and (4) nanoscale heat transfer. Ion transport …
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Decompositions of Free Energies in Molecular Simulation
… in methods to measure free energy changes in simulations of molecular systems. In each case the free energy is decomposed into local environments which reveal insights about the complex systems being studied. Free energy is a fundamental quantity that can be used to predict whether changes in …
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Molecular Simulation of Zeolites by Machine-Learned Potentials
… accurately model their thermodynamic stability. Molecular dynamics (MD) simulations are a powerful tool for this, but the choice of force field plays a critical role. Variations in atomic positions and framework distortions caused by different force fields introduce discrepancies that impact the …
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Molecular simulation of nucleation from flowing polymer melts
… scale over which it occurs Non-equilibrium molecular dynamics (NEMD) simulation, which operates at short time and length scales, has proven to be a useful tool for investigating this stage Using NEMD, FEN was studied in n-eicosane (C20), n-pentacontahectane (C150) and their blends Analysis …
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Configurational properties of water clathrates through molecular simulation
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemical Engineering, 1991.
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Molecular Simulation of Mutation Effects on Protein Folding and Function
… binding, signaling, mechanical functions, or biomolecular catalysis. While much experimental work has been done to elucidate protein structure and conformational dynamics, Molecular Dynamics (MD) simulations have been necessary to provide atomic-level details of biomolecular dynamics. A challenge …
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Structure-property relationships from molecular simulation of polymeric matrix composites
… materials using chemical reaction modeling in molecular dynamics simulation. This research analyzed the (1) interphase atomistic structure of an epoxy/graphene system with different surface functionalities, (2) dissolution (recycling) mechanism and thermomechanical properties of covalent …
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Molecular simulation of crystal growth in alkane and polyethylene melts
Molecular simulation has become a very powerful tool for understanding the process of polymer crystallization. By using carefully constructed simulations, one can independently observe the two phenomena responsible for melt crystallization: nucleation and growth. This research focuses on modeling …
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Molecular Simulation Studies of Physical Aging and Rejuvenation in Polymer Glasses
This thesis provides the potential energy landscape description of mobility enhancement that follows deformation of polymer glasses. We show that there are two mechanisms which dictate the mobility enhancement – fold-catastrophe mechanism which reduces the barrier between the minima; and …
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Preparation and stability of organic nanocrystals. Experimental and molecular simulation studies.
… a combined approach of both experiments and molecular modelling and simulation, not only to determine the optimum parameters but also to gain mechanistic insight. The experimental studies utilised three rather distinct, relatively insoluble drugs, the hypoglycaemic glibenclamide, the …
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Designing a machine learning potential for molecular simulation of liquid alkanes
Molecular simulation is applied to understanding the behaviour of alkane liquids with the eventual goal of being able to predict the viscosity of an arbitrary alkane mixture from first principles. Such prediction would have numerous scientific and industrial applications, as alkanes are the largest …
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Molecular simulation method development and implementation for fuel cell catalyst layers
… (DPD), a well-established coarse-grained molecular dynamics method, to model such thin film confined from both sides. Our results summarised in Chapter 2 reveal a confinement-induced water clustering as well as a diffusivity anisotropy increasing with decreasing film thickness, confirming …
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Molecular simulation of biomaterials and biomolecules at the solid-liquid interface
… and computationally efficient methods for the simulation of biopolymer-inorganic surface adsorption could provide a more detailed understanding of adsorption mechanisms. While simple models involving reduced solvent representations and polymer flexibility have found some success in limited …
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Molecular simulation study of homogeneous crystal nucleation in n-alkane melts
This work used molecular dynamics (MD) and Monte Carlo (MC) method to study the homogeneous crystal nucleation in the melts of n-alkanes, the simplest class of chain molecules. Three n-alkanes with progressive chain length were studied, n-octane (C8), n-eicosane (C20), and C150, using a united atom …
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Investigating strategies to combat gram-negative bacterial antibiotic resistance using molecular simulation
Submission published under a 24 month embargo labeled 'U of I Access', the embargo will last until 2025-05-01
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Understanding long timescale phenomena in atomic systems from accelerated molecular simulation methods
Conventional molecular dynamics simulations have been proven instrumental to the understanding of material behaviors. However, the temporal constraints of molecular dynamics simulations have limited attempts to capture long timescale dynamics of material systems, such as phase transitions or …
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Molecular simulation of liquid crystal polymer flow : a wavelet-finite element analysis
… methods were developed for the modeling of the molecular orientation distribution function, f, of rigid rod polymers in flow. These methods were used to investigate the liquid crystal polymer (LCP) system. Second, the distribution function calculations were incorporated into a discontinuous …
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Force Field Development With Gomc A Fast New Monte Carlo Molecular Simulation Code
… Monte Carlo) a new fast, flexible, and free molecular Monte Carlo code for the simulation atomistic chemical systems is presented. The results of a large Lennard-Jonesium simulation in the Gibbs ensemble is presented. Force fields developed using the code are also presented. To fit the models …
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