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 42 for “"van der Waals interactions"”.
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Van Der Waals Interactions Based Rheological Analysis for Electrosterically Stabilized Nano-Sized Alpha Silicon Carbide-Lactobacillus Gg Dispersions
… in conjunction with biological systems, interactions of nano particulate materials with biological materials is not well understood. The focus of this dissertation is to determine the mathematical relationships of the forces between nanoparticles and biological agents. The systems under …
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An ab Initio Investigation of van der Waals-Rich Systems and a Machine Learning Approach to Finding Analytical Functions Describing Tabulated Data
van der Waals interactions are weak, non-specific forces arising at the atomic scale. Although they are weak---much weaker than a covalent or ionic interaction---they occur in large numbers, and in total, can make a significant contribution to the properties of a system. Several systems are herein …
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On Adhesion of Micro- and Nano-Systems
… of carbon nanotubes due to adhesion. The van der Waals interactions between two adjacent aligned carbon nanotubes can deform them substantially, destroying the assumed cylindrical symmetry for nanotubes.
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FIRST-PRINCIPLES MODELING OF MOF74 FOR GAS SEQUESTRATION AND STORAGE APPLICATIONS
… with a focus on correctly describing van der Waals interactions in order to best model small-molecule adsorption inside the pore of MOF74.
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Application and Development of Molecular Dynamics Methods to Examine the Energy Landscapes of Protein Folding and Transient Protein -Protein Complexes
… water molecules. The cation-pi contact and the van der Waals interactions are the last to break. Computation of the docking free energy, by taking into the account the electrostatic, van der Waals, and entropic contributions, matched well with the experimental value. Extensive structure and …
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Molecular Dynamics Simulations Provide Insight into Stability of Hyperthermophilic Endoglucanases
… along with fewer, more segregated electrostatic interactions and a larger network of low-energy van der Waals interactions – likely responsible for providing adequate rigidity to withstand high-temperature conditions while still allowing the flexibility needed for proper catalytic function.</p>
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Design and modeling of carbon nanotube-based compliant mechanisms
… (5,5) carbon nanotubes as the flexural elements. Van der Waals forces were found to affect the kinematic and elastomechanic behavior of the nano-scale parallel guiding mechanism. A modified value of the pseudo-rigid-body model stiffness coefficient is presented to capture the affect of van der …
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Graphene at interfaces
Strong attractive interactions between extended π-systems of graphene in various graphites have been studied for several decades. However, to date, no effective scalable exfoliation mechanism has been reported to exclusively synthesize dispersible single layer graphene in liquid environments. The …
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Formation and mechanics of self-assembled molecular gels
… hydrogen bonding, π-stacking, acid base or van der Waals interactions. One specific type of gel forming molecule is based on a hydrophobic peptide – fluorenylmethoxycarbonyl diphenylalanine (Fmoc-FF). This thesis explores gels formed when water is added to Fmoc-FF dissolved in dimethyl …
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Probing the Hydrogen Bonding Interaction at the Gas-Surface Interface using Dispersion Corrected Density Functional Theory
he interactions of the chemical warfare agent sulfur mustard with amorphous silica were investigated using electronic structure calculations. In this thesis, the binding energies of sulfur mustard and mimic species used in the laboratory were calculated using density functional theory and fully ab …
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Noncovalent Functionalization Of Graphene
… interact with the graphene surface to maximize Van der Waals interactions, predisposing most compounds to lie flat on its basal plane. A tripodal motif binds multivalently to graphene through three pyrene moieties and projects easily varied functionality away from the surface. The thermodynamic …
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Development and application of the CL&Pol polarisable force field for ionic liquid-based electrolytes
… work involved the further development of the van der Waals component of the intermolecular interaction. The CL&Pol Lennard-Jones (LJ) parameters are carried over from its fixed-charge predecessor, CL&P. The parameters are then adjusted with prescribed scaling of the LJ well-depth (ε) to remove …
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Synthesis and Characterization of Sugar Derivatives as Functional Gelators
… such as: hydrogen bonds, electrostatic forces, Van der Waals interactions, and other weak forces such as π-π interactions. These interactions then lead to secondary structure formation through a similar assembly mechanism. Understanding the gelation process through characterization techniques is …
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Electrohydrodynamic (EHD) printing of microparticle streams for additive manufacturing
… lines or regularly spaced aggregates. By first-order modeling of the forces exerted on the particles, it is concluded that the amount of colloidal material ejected from the capillary is influenced by the packing of the particles within the meniscus, their size, the strength of electrostatic and …
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Approaches for alignment and purification of single walled carbon nanotube thin films and their application in device electronics
… of aligned arrays and present a model for understanding this alignment based on strong Van der Waals interactions between the SWNT and the substrate. This model is experimentally validated through detailed study of alignment a variety of crystalline surfaces of quartz. Furthermore, the study …
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The nature of interactions in Alkylimidazolium based ionic liquids
… constituents of the liquid or the intermolecular interactions between composite ions through functionalisation. Therefore, understanding the nature of the interactions between ions is important. In the thesis, we use density functional theory calculations to obtain conformers of …
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The Interactions between Hydrogen Chloride and various Proton Acceptor Molecules in Low Temperature Inert Matrices
… proton acceptor molecules have been studied in order to determine their mode of interaction with the proton donor molecule hydrogen chloride as indicated by the shift in the stretching vibration.<br/><br/>Matrix isolation methods were investigated by pulsed (PMI) and slow-spray-on (SSO) for …
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Synthesis and Characterization of Graphene-Polymer Nanocomposites via Reversible Addition-Fragmentation Chain-Transfer Polymerization
… matrix is not homogeneous, due to the strong van der Waals interactions between graphene sheets and the difference in surface compatabilities. To prevent agglomeration of these graphene sheets, surface functionalization is required. The goal of this thesis was to develop a facile approach for …
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Fluctuations and Instantons in Complex Landscapes: From Ligand Unbinding to Proton Transfer
… of the problem to one tractable only with a considerable outlay of resources. In an attempt to ameliorate this restriction, several techniques are developed to accelerate biomolecular simulations while collaterally lending physical insight. The first segment of this dissertation is concerned with …
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Autodocking Studies of Oxygenated Fullerenes as Inhibitors of The HIV Protease
… oxygenated fullerenes. In the present study, the interactions of oxygenated fullerenes (small molecules) with HIV-Protease (macromolecules) at the molecular levels were studied via blind docking using AutoDock Vina software to elucidate the mechanism of these interactions. The structures of C60O, …
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