Browsing by Subject "Molecular Dynamics"
Now showing items 1-15 of 15
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(2019-08-14)The moisture effect on the work of adhesion of asphalt binder and mineral aggregates was investigated using molecular dynamic simulation. The implemented asphalt model, based on the OPLS-AA force field, was validated in ...
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(2022-07-10)Polymer materials can be an effective resource for thermal management applications. Polymers are generally thermal insulators in their bulk form (amorphous or partially crystalline), but they can have a large range of ...
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(2014-12-18)The study is aimed to understand atomic scale details of defect-boundary interactions, which are critical to develop radiation tolerant fuel cladding materials for harsher neutron environments. By means of molecular dynamics ...
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(2022-04-12)The Epstein-Barr virus (EBV) and Kaposi’s Sarcoma-associated herpesvirus (KSHV) are prevalent worldwide with a 95% infection rate for EBV and as high as 50% for KSHV in adults. These herpesviruses code for DNA Origin-Binding ...
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(2019-04-29)The purpose of this study was to explore and understand the behavior of microtubule protofilaments (MT PFs) in a dynamic environment through molecular dynamics simulations. MTs play a vital role in various cellular processes ...
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(2012-10-19)We investigated dynamic response of Cu46Zr54 metallic glass under adiabatic planar shock wave loading (one-dimensional strain) with molecular dynamics simulations, including Hugoniot (shock) states, shock-induced plasticity, ...
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(2015-11-20)In attempting to develop energy storage systems possessing superior properties to traditional lithium ion batteries (LIBs), numerous alternative chemistries have undergone study and development. Of these, the lithium-sulfur ...
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(2014-11-07)The catalytic growth of single-walled carbon nanotubes (SWCNTs) is studied using reactive molecular dynamics (RMD) simulations and density functional theory (DFT) calculations. Computational calculations are performed in ...
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(2022-12-13)Biomolecular condensates have been recognized as prominent cellular constructs which participate in crucial processes necessary for the survival and maintenance of the cell. Condensation occurs via interactions between a ...
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(2011-08-08)IM-MS is a 2-D technique which provides separations based on ion shape (ion-neutral collision cross-section, Ω) and mass (m/z ratio). Ion structures can be deduced from the measured collision cross-section (Ωmeas) by ...
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(2016-12-07)It is known that mechanics plays a central role in many biological events. Tissue can remodel and turnover to adapt to new mechanical environment, such as hypertension and exercising. During the remodeling, hydrolysis of ...
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(2012-10-19)Presented in this thesis are the results from an integrated experimental and modeling study on damage cascade formation in ion bombarded solids. The molecular dynamics (MD) simulations were performed by using LAMMPS ...
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(2010-07-14)Molecular Dynamics (MD) simulations of nano-scale flows typically utilize fixed lattice crystal interactions between the fluid and stationary wall molecules. This approach cannot properly model thermal interactions at the ...
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(2009-05-15)The overall goal of the present research is to provide a computationally based methodology to realize the projected extraordinary properties of Carbon Nanotube (CNT)- reinforced composites and polymeric nanofibers for ...
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(2012-07-16)In this dissertation, molecular simulation techniques are used for the theoretical prediction of nanoscale properties for peptide-based materials. This work is focused on two particular systems: peptide nanotubes formed ...