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 18 of 18 for “"empirical potential"”.
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An empirical potential for hydrogen bond energies determination of the orientation of anthracene molecules in the unit cell by means of a refractivity method: some ab initio calculations involving acetonitrile exchange reaction
Topic I An empirical potential for calculating hydrogen bonding energies is developed for systems of the type A-H--B, where A and/or B is oxygen or nitrogen. Point charge and van der Waals interaction are included in the potential. The parameters of the potential were optimized by means of a …
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Ab initio screening of lithium diffusion rates in transition metal oxide cathodes for lithium ion batteries
… determined using a combined approach. First, an empirical potential model is used to identify the lithium diffusion topology. Second, density functional theory is used to determine migration barriers. The accuracy of the empirical potential diffusion topologies, the density functional theory …
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Database optimization algorithm for empirical potentials
The development for accurate and efficient empirical potential models requires years of efforts and is highly intuitional. This study provides an automated, quantitative algorithm to find the optimal empirical potential model for a pre-determined testing set of desired structure properties. We …
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Development of Atomistic Potentials for Silicate Materials and Coarse-Grained Simulation of Self-Assembly at Surfaces
… evolutionary strategies for parametrization of empirical potentials, and their application in development of a charge-transfer potential for silica. An evolutionary strategy was meta-optimized for use in empirical potential parametrization, and a new charge-transfer empirical model was developed …
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A series of advanced scoring functions in ranking protein structures
… tasks in computational biology. A good potential functions or scoring functions can help rank protein structures models, guide the search and identify possible solutions. This is very important for protein structure prediction. A lot of work have been done in this area but none of them …
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Investigating the effects of different force fields on spring-based normal mode analysis
… all-atom model of proteins and a complex empirical potential. In addition, CNMA requires a structure that must be energetically minimized, which makes the method cumbersome to use, especially for large proteins. In contrast, elastic network models (ENM) use coarse-grained protein models …
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A multiscale theory to determine thermodynamic properties of confined fluids
Empirical potential-based quasi-continuum theory (EQT) provides a route to incorporate atomistic detail into a continuum framework such as the Nernst- Planck equation. EQT is a simple and fast approach to predict inhomogeneous density and potential profiles of confined fluids. EQT potentials can be …
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Gold-containing bimetallicnanoparticles
… of a genetic algorithm coupled with an empirical potential and density functional theory, which is used to study theoretically the geometrical structure, chemical configuration, and electronic properties of 38 atom Cu-Au and 40-atom Pt-Au nanoparticles. Experimental Cu Au and Pt-Au …
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Modeling and Approximation of Nonlinear Dynamics of Flapping Flight
The first and most imperative step when designing a biologically inspired robot is to identify the underlying mechanics of the system or animal of interest. It is most common, perhaps, that this process generates a set of coupled nonlinear ordinary or partial differential equations. For this class …
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A multiscale framework for structure of confined water and electrolytes
… state theories. In this work, we present an empirical potential based quasi-continuum theory (EQT) to accurately predict the molecular-level properties of interfacial water and aqueous electrolytes. In EQT, we employ rigorous statistical mechanics tools to incorporate interatomic …
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Monte Carlo methods: application to hydrogen gas and hard spheres
… Classical Monte Carlo simulations use an empirical interatomic potential to compute equilibrium properties of various states of matter. The CEIMC method replaces the empirical potential with a QMC calculation of the electronic energy. This is similar in spirit to the Car-Parrinello …
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Atomistic Modeling Predictions Of Crack Tip Behavior In Silicon Carbide
… direct molecular dynamics (MD) simulations with empirical potentials, analytic models and electronic structure calculations to illuminate key crack tip mechanisms at low temperature, high temperature and under the influence of impurities. First, I use a multifaceted modeling approach, including …
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Modeling and Estimation of Bat Flight for Learning Robotic Joint Geometry from Potential Fields
… biology has gained renewed attention due to the potential improvements in efficiency, maneuverability, and adaptability with which animals interact with their environments. Motion studies of biological systems such as humans, fish, insects, birds and bats are often used as a basis for robotic …
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Multiscale models for structure and dynamics of confined fluids
… many others. Our structural model is based on an empirical potential based quasi-continuum theory (EQT). EQT is a multiscale theory that seamlessly integrates the interatomic potentials describing various atomic interactions into a continuum framework to obtain the equilibrium density and …
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Quantum Mechanical Study of Spin-Forbidden Reactions in Organometallic Catalysis and Astrochemistry
… as well as the derivation of the Morse empirical potential from an electrostatic model. In the first part, the role of triplet electronic state in spin-accelerated iron-catalyzed C(sp2)-H bond activation in a-benzoquinoline molecule is studied. The C-H activation facilitated by the …
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Wrestling With the Angels: Synthesizing Assemblage Theory and Conjunctural Analysis In Examining the Korean Sport Context
… will also ascertain the methodological and empirical potential of the concept by illuminating certain “more-than-human aspects of the socio-material world” (Müller & Schurr, 2016, p. 217) without adhering to anthropocentrism, thereby effectively bridging the scholarly gap that exists in the …
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Bridging the gap between atomistic and continuum models to predict dielectric and thermodynamic properties of confined fluids
… frameworks. In this work, we present an empirical potential-based quasi-continuum theory (EQT) that provides a framework to seamlessly integrate atomistic details into a continuum-based models. The main idea in EQT is to bridge the gap between atomistic and continuum models by …
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Modeling microstructural effects of deformation resistance and thermal conductivity
… thrusts. First, by constructing a many-body empirical potential for ZrCx and then carrying out MD simulations to calculate its lattice thermal conductivity, I obtain the first quantitative evidence ever that the vibrational contribution is only a small part of the total thermal conductivity …