Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 19 of 19 for “"Non-equilibrium molecular dynamics"”.
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Thermal properties of graphene
… the direction of dissipation of heat flux. Phonon dispersion spectra are presented for these structures using Materials Studio. Non- Equilibrium Molecular Dynamics simulation has been implemented for the calculations. Structures of doped graphene are modeled using Density Functional Theory to …
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Molecular Dynamics Studies of Thin-Film Evaporation: The Effect of Graphene-Coated Silicon on Water Evaporation Behavior
… thin-film evaporation behavior. In this study, non-equilibrium molecular dynamics simulations are used to study mass and heat transfer in thin-film evaporation of water on a silicon substrate, and equilibrium molecular dynamics simulations are used to study the surface wettability by measuring …
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Computer simulation and theoretical prediction of thermally induced polarisation
In this thesis, we study the phenomenon of thermally induced polarisation using a combination of theory and computer simulation. Molecules of sufficiently low symmetry exhibit thermo-molecular orientation when subjected to a temperature gradient, leading to considerable electrostatic fields in …
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Optical, electronic, and dynamical phenomena in the shock compression of condensed matter
… of shocked materials. The method allows the molecular dynamics simulation of the system under dynamical shock conditions for orders of magnitude longer time periods than is possible using the popular non-equilibrium molecular dynamics (NEMD) approach. An example calculation is given for a …
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Computer simulation studies of dense suspension rheology. Computational studies of model sheared fluids; elucidation, interpretation and description of the observed rheological behaviour of simple colloidal suspensions in the granulo-viscous domain by Non-Equilibrium Particulate Dynamics.
… of idealised models which exhibit all the non-Newtonian flow phenomenology commonly seen in dense suspensions are investigated by particulate-dynamics computer-simulations. The objectives of these investigations are: (i) to establish the origins of various aspects of dense suspension …
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Diffusiophoresis in complex and confined fluids
… of theory and computer simulations. We use non-equilibrium thermodynamics, starting from the entropy production to build our theoretical framework aiming to discuss some subtleties present in previous works. As the first case of study, we perform non-equilibrium molecular dynamics to analyse …
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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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Slab-Geometry Molecular Dynamics Simulations: Development and Application to Calculation of Activity Coefficients, Interfacial Electrochemistry, and Ion Channel Transport
<p>Methods of slab-geometry molecular dynamics computer simulation were tested, compared, and applied to the prediction of activity coefficients, interfacial electrochemistry characterization, and ion transport through a model biological channel-membrane structure. The charged-sheets, 2-D Ewald, …
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Fast reverse osmosis through nanotube-based membranes: molecular dynamics study
… to enhance water flux and energy efficiency. Molecular dynamics simulation can be used in observing these features that experiments can not detect. In this work, we performed molecular dynamics simulation to investigate the methods to improve reverse osmosis process, which can produce high …
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Molecular simulation of nucleation from flowing polymer melts
… small spatiotemporal 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 …
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Multiscale Modeling Of The Hierarchical Structure Of Cellulose Nanocrystals
… <p>First-principle density functional theory and molecular dynamic simulations were utilized at the atomistic level. Longstanding issues regarding the elastic and thermal expansion anisotropies for crystalline cellulose have been studied in terms of the single-crystal elasticity tensor and the …
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Rheological properties, stochastic characteristics, and second law violations of atomic fluids in Couette flow
… at a critical strain-rate, the fluid becomes non-Newtonian owing to an ordering transition and the thermodynamic entropy production can be negative on small length and time scales due to the probabilistic nature of the system observables. Therefore, a complete characterization and study of …
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Modeling rough energy landscapes in defected condensed matter
… at high dose rates. Using a combination of non-equilibrium molecular dynamics and two generalizations of the autonomous basin climbing (ABC) method, we characterize the structure and evolution of the defective species that result from SIA insertion during irradiation. Consistent with ion …
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Numerical Constitutive Modelling for Continuum Mechanics Simulation
… model for temperature dependent, anisotropic non-linear hyperelasticity. A method is presented for finding deformed states of a material on the same isentrope as a given starting configuration. The energies and stresses of a number of elastic deformations are sampled from dft molecular …
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Hybrid atomistic-continuum formulations and the moving contact line problem
… without the associated cost of a fully molecular solution. This is achieved by limiting the molecular treatment to the regions where it is needed while using the inexpensive continuum description in the remainder of the computational domain. The ingredients are, from the atomistic side, …
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Heat dissipation from carbon nano-electronics
… method, which we use to directly compute the phonon lifetimes and thermal transport coefficients. After we set the conceptual foundations, the TBC of the CNT-SiO2 interface is computed using non- equilibrium molecular dynamics (MD) simulations and the new Green-Kubo method that we have developed. …
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Structure, Dynamics and Rheology of Polymer Solutions from Coarse-Grained Molecular Dynamics: Effects of Polymer Concentration, Solvent Quality and Geometric Confinement
… flow-microstructure interactions in macromolecular fluids is of great</p> <p>importance in the design and optimization of ubiquitous polymer processing operations.</p> <p>Further, such interactions are routinely encountered in separation of biopolymer mixtures</p> <p>using gel …
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Physical properties of alkanes and their mixtures
… of pure alkanes with neural networks and molecular dynamics, while we develop a new theoretical framework to study the properties of mixtures of alkanes. We first encode alkanes’ structure into five non-negative integers and use them as neural network inputs. Then, we utilize the neural …
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Thermomechanical properties of novel lanthanum zirconate based thermal barrier coatings - an integrated experimental and modeling study
… including using density functional theory (DFT), molecular dynamics (MD), and finite element (FE) methods. The nanoscale tensile and shear deformations of LZ single crystal are simulated using DFT calculations with the generalized gradient approximation (GGA) functional. The anisotropic Young’s …