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 69 for “"Interaction energy"”.
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Determination of Noncovalent Intermolecular Interaction Energy from Electron Densities
<p>Noncovalent intermolecular interactions, widely found in molecular clusters and bio-molecules, play a key role in many important processes, such as phase changes, folding of proteins and molecular recognition. However, accurate calculation of interaction energies is a very difficult task because …
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Adatom Diffusion and Interactions: Pd on W(110)
Three-atom interaction energies have been estimated from the observed linear-to-island transformation of Pd clusters and from the measured interaction energies of Pd pairs. In this, three-atom interaction energies corresponding to two different configurations, linear and triangle, have been …
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Contact Angle Of A Nano-Drop On A Heterogeneous Surface
… of water and the location of surface-water interaction energy at the perimeter and beneath the drop. Young’s equations gives the relationship between surface tension, at the three phase solid liquid vapor interface, and contact angle on a homogeneous surface. Cassie and Baxter generalized …
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Grain boundary studies in ordered intermetallic compound Ni3 Al
… of grain boundary composition and atomic interaction energy assumptions. However, segregation behavior near grain boundaries showed strong influences from grain boundary compositions and atomic interaction energy assumptions.
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Molecular modeling of DNA with minor groove binding agents and intercalators
… (pyrrole-imidazole-pyrrole, PIP) also forms some interactions between dimers, but is mainly occupied with binding to the DNA and therefore has a more favorable interaction energy for binding to the chosen sequence. The intercalators were similarly agreeable with previous models. Bisantrene has the …
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A fundamental study of the selective hydrophobic coagulation process
… suggesting that it is driven by a hydrophobic interaction energy. Thus, the process is referred to as the selective hydrophobic coagulation (SHe) process. The fundamental development of this process is the focus of this study. In this study, the energy barriers for the coagulation of two …
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Synthesis and properties of novel cage-functionalized crown ethers and cryptands.
… in stabilization of the host-guest complex. The interaction energy between the host-guest complex and picrate anion has been calculated, and the energy thereby obtained has been corrected for basis set superposition error.
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Aggregation Behavior of Chiral Single-Walled Carbon Nanotubes and their Transport in Landfill Conditions
… compared to SG65due to higher van der Waal's interaction energy between tubes. Such behavior also resulted in tighter aggregate packing for SG76. Presence of surfactants dominatedaggregation behavior over chirality; where,aggregation largely depended on surfactant structure. Sodium dodecyl …
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Importance of Self-Interaction Correction in Hydrogen-Bonded Water Clusters and Water-Ion Clusters
… study properties of solids and molecules. Self-interaction error, that arises due to improper cancellation of the self-Hartree and the self exchange correlation energy, has long been identified as a major limitation of practical density functional approximations. We develop and test the …
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Application of the Coupled Dipole Method for Predicting Swelling and Exfoliation Behavior of Layered Inorganic Materials
… inorganic materials is the van der Waals (vdW) interaction. The vdW force, considered to be a weak interaction in many cases, has a strong influence on the structure and properties of colloidal and nano-materials, especially the swelling and exfoliation of nanometer-thick platelets in inorganic …
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Methane Storage and Adsorption Characteristics in Nanoporous Gas Shale
… sizes, leading to complex adsorbate-adsorbent interactions, also named the energetic heterogeneity of shale rocks. In this study, a multi-site Langmuir model was proposed to address the energetic heterogeneity, where the interaction energy for each adsorption site was related to the multi-scale …
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Oxygen diffusion through titanium and other HCP metals
… almost all pathways contribute to diffusion. The interaction energy between oxygen and 45 substitutional solutes are calculated and used to predict how each solute changes oxygen diffusion through titanium. Additionally, the energetics and diffusion pathways for oxygen in 14 other hexagonal …
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Physics of ultracold spin mixtures in low and stable magnetic field environment
… of the Zeeman contribution to the system's energy. In this context, I discuss efforts to minimize the magnetic field in order to access a novel quantum phase in which the interaction energy dominates over all the other relevant energy scales, such that the system's evolution is governed …
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The interior Casimir problem
We study the electromagnetic Casimir interaction of a metallic compact object with a compact and bounded metallic surface in which it is contained. We express the interaction energy in terms of the objects' scattering matrices and translation matrices that relate the coordinate systems appropriate …
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Empirical Nanotube Model: Applications to Water Channels and Nano -Oscillators
… is developed in this thesis to describe the interaction between nanotubes and the biological environment. Special emphasis is placed on an accurate and efficient description of the electrostatics of nanotubes, which plays a key role in determining molecular transport dynamics through …
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Quantum Monte Carlo With a *Stochastic Poisson Solver
… Usually QMC has been applied in cases where the interaction potential has a simple analytic form, like the 1/r Coulomb potential. However, in a complicated environment as in a semiconductor heterostructure, the evaluation of the interaction itself becomes a non-trivial problem. Obtaining the …
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Quantum monte carlo with a stochastic potential solver
… Usually QMC has been applied in cases where the interaction potential has a simple analytic form, like the 1=r Coulomb potential. However, in a complicated environment as in a semiconductor heterostructure, the evaluation of the interaction itself becomes a non-trivial problem. Obtaining the …
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Homogeneous nucleation of water vapor in inert gas atmospheres
… atoms in these cavities results in a substantial interaction energy. The law of mass action is applied to this hydration reaction to achieve the dependence of the nucleation rate on the nature for the carrier gas. Since detailed computations were undertaken for only one cluster size, namely a 57 …
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Particle microstructure and polymer dynamics in concentrated polymer solutions
… mixtures. The effects of polymer induced interactions on the particle microstructure are examined with varying (i) polymer concentration, (ii) solvent type, (iii) temperature, (iv) particle volume fraction and (v) polymer chemistry while polymer-to-solvent volume ratio is held between 0.45 …
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Modeling the reaction mechanism of membrane penetration by striated amphiphitic gold nanoparticles
… and describe a method for approximating the interaction energy with the bilayer as a function of this parameter. Our simulations demonstrate the dependence of nanoparticles penetration on the surface mobility, not explicit conformation, of coated ligands. They demonstrate that while …
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