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 20 of 187 for “"Molecular dynamics simulation"”.
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Molecular dynamics simulation of solids
Thesis. 1975. Ph.D.--Massachusetts Institute of Technology. Dept. of Nuclear Engineering.
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Molecular dynamics simulation of boundary lubrication
Thesis (M.S.)--Massachusetts Institute of Technology, Dept. of Mechanical Engineering, 1997.
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Molecular dynamics simulation studies in fracture mechanics
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Nuclear Engineering, 1982.
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Molecular Dynamics Simulation Studies on Interfacial Dynamics of Proteins
… the interface between globules mediate protein dynamics, allostery and charge transfer. Confined clusters of water molecules exhibit dynamics distinct from dynamics of water in the bulk or in the hydration layer around biomolecules. Here, we describe and compare the dynamics of water in the …
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Molecular Dynamics Simulation Of Polymer Nanocomposites In Extreme Environments
… oxide) (PEO), was investigated using a reactive molecular dynamics simulation methodology. The simulations were performed in both non-isothermal (dynamic gravimetric) and isothermal modes of decomposition. Overall, the introduction of PG to the PEO system improves the thermal stability of the …
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Molecular Dynamics Simulation of Force-Induced Protein Domain Unfolding
… domain unfolding has been studied by steered molecular dynamics simulations (SMD). Two pulling protocols were adopted in the simulation. SMD with constant velocity pulling protocol qualitatively reproduced atomic force microscopy (AFM) observation that immunoglobulin and fibronectin type III …
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Molecular dynamics simulation studies of fracture in two dimensions
Thesis (Nucl.E)--Massachusetts Institute of Technology, Dept. of Nuclear Engineering, 1980.
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Estimation Of Tangential Momentum Accommodation Coefficient Using Molecular Dynamics Simulation
… TMAC - it is frequently assumed. In this work, Molecular Dynamics techniques are used to study the impacts of individual gas atoms upon solid surfaces to understand how approach velocity, crystal geometry and interatomic forces affect the scattering of the gas atoms, specifically from the …
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Molecular dynamics simulation of silicon using empirical tight-binding method
Thesis (M.S.)--Massachusetts Institute of Technology, Dept. of Nuclear Engineering, 1992.
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Molecular dynamics simulation of mechanical behavior of nanoporous copper foams
… behavior of nanoporous copper was simulated. Molecular dynamics (MD) simulations were performed at room temperature using the Mishin potential on tetrakaidecahedron foam structures. In closed-celled foams close agreement is observed between simulated Young's moduli and constitutive theory. …
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Molecular dynamics simulation of nanoporous graphene for selective gas separation
… are expected to yield high selectivity through molecular size exclusion effects, while achieving high permeability due to the very small thickness of graphene. In this thesis, we model the separation of gas components from a mixture using a graphene sheet with engineered pores of different …
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Protein Dynamics : Comparison of Incoherent Neutron Scattering and Molecular Dynamics Simulation
… Neutronenstreuung sowie Molekulardynamiksimulationen stellen geeignete Instrumente zur Untersuchung atomarer Dynamik auf diesen Zeitskalen zur Verfuegung. Ein interessantes Phaenomen im Hinblick auf den Zusammenhang zwischen Flexibilitaet und Aktivitaet ist die Dynamical Transition, d.h. …
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Interfacial modulation of protein function explored through atomistic molecular dynamics simulation
Molecular dynamics (MD) has a long history of being used to advance our understanding of the natural world, and is a powerful tool to guide experiments by unraveling the fine details of individual interactions and how these interactions drive dynamics. For molecular events that occur at biological …
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Molecular dynamics simulation and neutron scattering studies of nonaqueous electrolyte solutions
Submission published under a 24 month embargo labeled 'Closed Access', the embargo will last until 2020-12-01
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Molecular dynamics simulation of linear perfluorocarbon and hydrocarbon liquid-vapor interfaces
Thesis (Ph.D.)--Massachusetts Institute of Technology, Dept. of Chemical Engineering, 1999.
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Quantitative all-atom and coarse-grained molecular dynamics simulation studies of DNA
… fast to observe underlying DNA and DNA–protein dynamics. Acting on length and timescales that complement single-molecule experiments, molecular dynamics simulations provide a high-resolution glimpse into the mechanics of a biomolecular world. Here, several simulation studies are presented, each …
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