Browsing by Subject "molecular dynamics"
Now showing items 1-18 of 18
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(2020-04-22)The fact that hexagonal boron nitride (h-BN) has remarkable thermal transport property, mechanical property and chemical stability provides endless possibilities in nanoscale thermal device designing. In this study, we ...
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(2017-12-11)In this work, a modified workflow for incorporating molecular effects into a macroscopic fluid flow model via a mesoscopic transition model to more uniformly ascertain transport properties during pore scale analysis, is ...
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(2016-04-07)Using ideas of materials genome initiative, it is possible to create new materials with tailored properties for applications in nanoelectronics, sensing, and catalysis among other fields. The contamination of groundwater ...
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(2018-05-04)We use molecular dynamics simulations of cyclic deformation to investigate the viscoelastic response of two-component, defect-free, face-centered cubic equiatomic solid solutions (ESSs). Rather than simulate a specific ...
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(2011-02-22)The research presented in this dissertation pertains to the evaluation of stiffness of carbon nanotubes (CNTs) in a multiscale framework and modeling of the interfacial mechanical behavior in CNT-polymer nanocomposites. ...
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(2023-05-16)Biological data is filled with rich information about complex and multifaceted processes, making it challenging to analyze and extract useful quantitative information. The purpose of this work is to develop and apply ...
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(2023-05-16)Biological data is filled with rich information about complex and multifaceted processes, making it challenging to analyze and extract useful quantitative information. The purpose of this work is to develop and apply ...
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(2021-07-09)Molecular recognition comprises the noncovalent interaction of two or more binding partners and is central to many biological processes and designed agents for therapeutic or environmental applications. In this doctoral ...
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(2012-10-19)Environmentally Assisted cracking (EAC) is a very critical materials science problem that concerns many technological areas such as petrochemical engineering, aerospace operations and nuclear power generation, in which ...
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(2012-10-19)Energetic materials comprise a set of systems of tremendous technological importance. Besides helping shape landscapes to establish communications, they have been used to reach fuel reservoirs, deploy safety bags and prevent ...
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(2012-10-19)Ion mobility spectrometry (IMS) separates ions on the basis of ion-neutral collision cross-sections (CCS, [omega]), which are determined by the geometry or conformation of the ions. The size-based IM separation can be ...
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(2014-08-20)With the ongoing research and development of nanoscale technologies and materials, it becomes increasingly important to understand how local environment influences molecular and material properties. An important factor in ...
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(Texas A&M University, 2005-02-17)An investigation of the sympathetic cooling method for the studies of large ultra-cold molecular ions in a quadrupole ion trap has been conducted.Molecular dynamics simulations are performed to study the rf heating ...
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(2013-02-06)The Accelerator Research Laboratory at Texas A&M is proposing a design for accelerator-driven subcritical fission in molten salt (ADSMS), a system that destroys the transuranic elements in used nuclear fuel. The transuranics ...
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(2011-02-22)Predicting protein structure using its primary sequence has always been a challenging topic in biochemistry. Although it seems as simple as finding the minimal energy conformation, it has been quite difficult to provide ...
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(2015-06-12)Clathrate hydrates are solid crystals that consist of three-dimensional networks of hydrogen-bonded water molecules forming well-defined cages within which small “guest“ molecules are needed in order to stabilize the ...
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(2019-04-10)Transport of small hydrocarbon molecules inside organic nanopores is important to our understanding of oil and gas production from source rocks such as shale. Unlike flow in conventional reservoirs, the fluid transport in ...
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(2012-10-19)One of the most important challenges in low-temperature fuel cell technology is improving the catalytic efficiency at the electrode-catalyst where the oxygen reduction reaction (ORR) occurs. Platinum is the best pure ...