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 11 of 11 for “"Molecular theory."”.
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A molecular theory of the Stokes-Einstein relationship
… effects and also to explain why the hydrodynamic theory should be as successful as it is, a microscopic theory is required. This would replace the boundary conditions by quantities depending on the liquid structure and on the intermolecular forces. By using the Mori generalised Langevin equation, …
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Macroscopic electrostatics and the molecular theory of dielectric polarization
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemistry, 1970.
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Molecular Theory of the Structure, Thermodynamics, and Miscibility of Polymer Nanocomposites
"For systems with finite &phis;, the many body entropic interactions substantially modify the structure of the system. At low epsilonpc, nanoparticle ""imprintation"" on the polymer matrix occurs, rearranging the particles and destroying much of the fine scale structure seen at &phis; ≈ 0. The …
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A Microgenetic Study of Learning About the Molecular Theory of Matter and Chemical Reactions
… empirical issues that should be addressed by any theory of knowledge acquisition: (a) the nature of the overall knowledge change, (b) the progression of intermediate states during knowledge change, (c) initiators of knowledge change, (d) interactions of prior background knowledge and prior domain …
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Microscopic Forces and Flows due to Temperature Gradients
… it would be useful to calculate these forces via molecular simulations, but direct approaches fail because in the steady-state, the average force per particle vanishes, as the thermo-osmotic force is balanced by a gradient in shear stress. In our journey to indirectly calculate the osmotic force, …
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Calculation of nondifferential properties for atomic ground states /
A new method for sampling the exact (within the nodal error) ground state distribution and nondiflPerential properties of multielectron systems is developed and applied to firstrow atoms. Calculated properties are the distribution moments and the electronic density at the nucleus (the 6 operator). …
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A viscoelastic hydrodynamic approach to the density fluctuations in classical liquids
… scales. Largely for this reason, developing a molecular theory of simple liquids still remains a notoriously challenging topic of statistical mechanics. Fortunately, the advancement of formal theories and experimental techniques over the centuries has directed the current research to focus on …
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Computational modelling of interfacial failure behaviours in polymer–metal joints
… techniques such as density functional theory (DFT), molecular dynamics (MD), and dissipative particle dynamics (DPD) methods. Our calculations provide support to a valuable design principle that increasing polymer stiffness can improve the strength of polymer–metal/metal oxide joints …
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The Role of Branching Topology on Rheological Properties and its Effect on Film-Casting Performance
… customizing polymer molecules in terms of their molecular structure to optimize processing performance. The work includes analysis of the rheology in shear and shear-free flows for sparsely long-chain branched, LCB, polyethylene, PE, resins; determination of the consistency of the molecular based …
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Fluid-phase thermodynamics from molecular-level properties and interactions based in quantum theory
… profiles of target molecules. Atoms in Molecules theory and associated software packages are used to calculate rigorous properties of the functional groups within molecules of interest. These properties are incorporated into an intermolecular potential energy function which describes interactions …
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Μοριακή μοντελοποίηση της υγροκρυσταλλικής συμπεριφοράς υπερμοριακών συστημάτων που περιέχουν φουλλερένια
Η μοριακή αρχιτεκτονική και ο σχεδιασμός πολύπλοκων μορίων που περιέχουν φουλλερένια αντιπροσωπεύει ένα πεδίο της υπερμοριακής επιστήμης στο οποίο προσφάτως αναπτύσσεται έντονη ερευνητική δραστηριότητα. Η κατάλληλη «χημική τροποποίηση του φουλλερένιου» έχει οδηγήσει στον σχηματισμό μιας μεγάλης …