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Showing 1 to 20 of 25 for “"radial distribution function"”.
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Nonideality of Single and Mixed Electrolyte Solutions Up to Moderately High Concentration; Theory Based on Debye-Huckel Radial Distribution Function
Because of the complex nature of the solvent effect and of the mathematical difficulty in the treatment of the Coulombic long-range force, the theoretical treatments of the equilibrium properties of the electrolyte solution are not fully developed if one compares with those of the non-electrolyte …
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A Monte Carlo Approach to Studying the Hydrogen Storage Capabilities of Potassium Magnesium Hydride (KMgH3)
… type studies were employed to obtain probability distributions for the purpose of learning the probability of finding hydrogen atoms at specific temperatures and hydrogen pressures. The radial distribution function was employed to study the changes in the structure of KMgH3 for the selected model …
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Development and analysis of a gravity-simulated particle-packing algorithm for modeling optimized rocket propellants
… algorithms were evaluated using homogeneous distributions of spherical particles. Both the Radial Distribution Function (RDF) and the packing fraction were used to evaluate the validity of the invented algorithm.
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Particles and Bubbles Collisions Frequency in Homogeneous Turbulence and Applications to Minerals Flotation Machines
… their collisions frequency is determined as a function of particle Stokes number. The effects of the dispersed phases on the carrier phase are neglected. Particles and bubbles of sizes on the order of Kolmogorov length scale are treated as point masses. Equations of motion of dispersed phases …
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Lattice modelling of liquid crystal mixtures
… order parameter and the third is the short-range radial distribution function. The long-range radial distribution function and the system snapshots are used as auxiliary observables.</p> <p>In order to determine the phase boundaries in the Semi Grand Canonical Ensemble, the concentration …
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Mechanisms of plastic deformation in amorphous silicon by atomistic simulation using the Stillinger-Weber potential
… of the second nearest neighbor shell in the radial distribution function (RDF) of bulk a-Si in steady-state low.
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Dynamic simulation of particulate and molecular systems
… particles with three different size distributions (monosize, bimodal and Gaussian) are studied using the Distinct Element Method (DEM). The dissipative forces including viscoelastic and frictional contact forces between the colliding particles cause the energy loss during the packing …
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Caracterização estrutural, dinâmica e reológica de suspensões coloidais via simulação molecular
… of algorithms that calculate structural (Radial Distribution function (RDF) and Structure Factor), dynamical (diffusion coefficient and viscosity) and rheological (G0 and G00 ) properties under different conditions. The validation and tests of these algorithms are made by comparing with …
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Thermodynamic and transport properties of non-magnetic particles in magnetic fluids
… particles. We have also studied the effect of radial distance from the nonmagnetic particle on the magnetization and radial distribution function characteristics of the magnetic nanoparticles.
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A STUDY OF CERTAIN ELECTROMAGNETIC INTERACTIONS AMONG HIGH OPTICAL CONDUCTIVITY NANOSPHERES AND DIELECTRIC HALF-SPACES
… model that was sensitive to a random composite's radial distribution function. The effect of the size of the monodisperse spheres, their volume fraction and material constituents were studied. A strong dependence on the microstructure was found for composites made of a relatively large refractive …
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Shaping of membranes by arc-like particles
… depends on the overall membrane curvature. The radial distribution function for bound particles is computed, and the membrane-mediated interaction between particles is derived with the reversible work theorem. Membrane curvatures that are compatible with the particle curvature have a weaker …
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A novel algorithm for creating density dependent, coarse-grained models for the simulation of surfactant systems
… In this thesis we describe a method in which the radial distribution function (RDF) and excess chemical potential of solute insertion ([mu]ex) for a system of Lennard-Jones particles are first measured in a fully explicit, all-particle simulation, and then reproduced across a range of solute …
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Acoustic scattering analysis for remote sensing of manganese nodules
… be neglected in the remote sensing. For a planar distribution of nodules, the average scattered field excited by a normally incident plane wave is verified to be plane waves characterized by coherent reflection and transmission coefficients. The multiple scattering effect is found to be a higher …
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Application of Radial Distribution Functions to Diffraction and Imaging Data: Interfacial Structures, Amorphous, Disordered Materials
… theme of this thesis is the application of radial and pair distribution function analysis to materials characterisation problems for nanotechnology. These concepts are introduced in Chapter 1, and the associated methods are described in Chapter 2. Chapter 3 details the first of the results …
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Ab Initio Study of Amorphous Zeolitic Imidazolate Framework (A-ZIF) and Pyrophosphate crystals
… continuous random network model of a-SiO₂. The radial distribution function is in good agreement with measurements for amorphous aTZIF-4 but with notable fine differences. We confirm the retention of the metal tetrahedral bonding coordination in a-ZIF and the nearly identical short range …
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Structure and interactions of colloidal particles at fluid interfaces
… the pair potential from the two-dimensional radial distribution function of dense colloidal monolayers. The first is a so-called Predictor-Corrector routine that replaces the conventionally unknown Bridge function, with an iteratively obtained hard-disk bridge function. The second method is …
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Deep inelastic neutron scattering studies of condensed argon and neon
… profile the single-particle kinetic energy as a function of temperature, <EkfT)>, is obtained. A new method, using the scattering from liquid Ar samples, has been used to account for spectrometer resolution and multiple scattering. The temperature dependence of <EkfT)> is compared to expectations …
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Density relaxation of granular matter through Monte Carlo and granular dynamics simulations
… of the system particles was analyzed via radial distribution function, coordination number, and the distribution of sphere centers in the vertical direction. In the MC simulations, the effect of a tap applied to the system is modeled using two different approaches: (1) vertical …
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Hydrogen Interactions in the Subsurface Geological Formations: Molecular and Biogeochemical Perspectives
… simulations are performed to analyze the distribution of hydrogen and its dynamic properties in representative geological minerals’ pores, including quartz, calcite, kaolinite, illite, and montmorillonite, under non-reactive conditions. These analyses consider coexisting fluids including …
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Molecular-level modelling of complex liquid interfaces
… interfacial properties, such as partial density distribution, interfacial tension, adsorption energy and contact angle. Researching these interfacial properties will allow prediction of the optimum characteristics of water injected into a reservoir based on its interaction with the hydrocarbon …
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