Theory of small oscillations in boiling water nuclear reactors /

"Prepared under Contract AT(04-3)-165 with the United States Atomic Energy Commission."

Foundations of the atomic theory: comprising papers and extracts by John Dalton, William Hyde Wollaston, M. D., and Thomas Thomson, M. D. (1802-1808)

Mode of access: Internet.

Energy conservation : a demand-side alternative for meeting future energy needs : a staff report.

Sunset project manager : Terry H. Stoica.

Thermostatics and thermodynamics ; an introduction to energy, information and states of matter, with engineering applications.

Mode of access: Internet.

Theory of the hydraulic jump and backwater curves /

Mode of access: Internet.

Towards Accurate and Efficient Description of Excited States

Thesis (Ph.D.)--University of Washington, 2016-06

Martensite Crystallography - the apparent controversy between the infinitesimal deformation approach and the phenomenological theory of martensitic transformations

The aim of this article is to demonstrate that the apparent controversy between the infinitesimal deformation (ID) approach and the phenomenological theory of martensitic transformations (PTMTs) in predicting the crystallographic characteristics of a martensitic transformation is entirely based on unjustified approximations associated with the way in which the ID calculations are performed. When applied correctly, the ID approach is shown to be absolutely identical to the PTMT. Nevertheless, there may be some advantages in using the ID approach. In particular, it is somewhat simpler than the PTMT; it is based on a physical concept that is easier to understand and, most important, it may provide a tool for investigating some of the features of martensitic transformations that have eluded explanation via the PTMT.

A liberation model for comminution based on probability theory

Mineral processing plants use two main processes; these are comminution and separation. The objective of the comminution process is to break complex particles consisting of numerous minerals into smaller simpler particles where individual particles consist primarily of only one mineral. The process in which the mineral composition distribution in particles changes due to breakage is called 'liberation'. The purpose of separation is to separate particles consisting of valuable mineral from those containing nonvaluable mineral. The energy required to break particles to fine sizes is expensive, and therefore the mineral processing engineer must design the circuit so that the breakage of liberated particles is reduced in favour of breaking composite particles. In order to effectively optimize a circuit through simulation it is necessary to predict how the mineral composition distributions change due to comminution. Such a model is called a 'liberation model for comminution'. It was generally considered that such a model should incorporate information about the ore, such as the texture. However, the relationship between the feed and product particles can be estimated using a probability method, with the probability being defined as the probability that a feed particle of a particular composition and size will form a particular product particle of a particular size and composition. The model is based on maximizing the entropy of the probability subject to mass constraints and composition constraint. Not only does this methodology allow a liberation model to be developed for binary particles, but also for particles consisting of many minerals. Results from applying the model to real plant ore are presented. A laboratory ball mill was used to break particles. The results from this experiment were used to estimate the kernel which represents the relationship between parent and progeny particles. A second feed, consisting primarily of heavy particles subsampled from the main ore was then ground through the same mill. The results from the first experiment were used to predict the product of the second experiment. The agreement between the predicted results and the actual results are very good. It is therefore recommended that more extensive validation is needed to fully evaluate the substance of the method. (C) 2003 Elsevier Ltd. All rights reserved.

Tuning the metal-to-metal charge transfer energy of cyano-bridged dinuclear complexes

The metal-to-metal charge transfer (MMCT) transitions of a series of Class II mixed valence dinuclear complexes bearing cyano bridging ligands may be varied systematically by variations to either the hexacyanometallate(II) donor or Co-III acceptor moieties. Specifically, the new dinuclear species trans-[(LCoNCFe)-Co-14S(CN)(5)](-) (L-14S = 6-methyl-1,11-diaza-4,8-dithia- cyclotetradecane-6-amine) and trans-[(LCoNCRu)-Co-14(CN)(5)]-(L-14 = 6-methyl-1,4,8,11-tetraazacyclotetradecane-6-amine) have been prepared and their spectroscopic and electrochemical properties are compared with the relative trans-[(LCoNCFe)-Co-14(CN)(5)](-). The crystal structures of Na{trans-[(LCoNCFe)-Co-14S(CN)(5)]}.51/2H(2)O.1/2EtOH, Na{trans-[(LCoNCRu)-Co-14(CN)(5)]}.3H(2)O and Na{trans-[(LCoNCRu)-Co-14(CN)(5)]}.8H(2)O are also reported. The ensuing changes to the MMCT energy have been examined within the framework of Hush theory, and it was found that the free energy change between the redox isomers was the dominant effect in altering the energy of the MMCT transition.

Energy level statistics for models of coupled single-mode Bose-Einstein condensates

We study the distribution of energy level spacings in two models describing coupled single-mode Bose-Einstein condensates. Both models have a fixed number of degrees of freedom, which is small compared to the number of interaction parameters, and is independent of the dimensionality of the Hilbert space. We find that the distribution follows a universal Poisson form independent of the choice of coupling parameters, which is indicative of the integrability of both models. These results complement those for integrable lattice models where the number of degrees of freedom increases with increasing dimensionality of the Hilbert space. Finally, we also show that for one model the inclusion of an additional interaction which breaks the integrability leads to a non-Poisson distribution.

Tractable molecular theory of transport of Lennard-Jones fluids in nanopores

We present here a tractable theory of transport of simple fluids in cylindrical nanopores, which is applicable over a wide range of densities and pore sizes. In the Henry law low-density region the theory considers the trajectories of molecules oscillating between diffuse wall collisions, while at higher densities beyond this region the contribution from viscous flow becomes significant and is included through our recent approach utilizing a local average density model. The model is validated by means of equilibrium as well nonequilibrium molecular dynamics simulations of supercritical methane transport in cylindrical silica pores over a wide range of temperature, density, and pore size. The model for the Henry law region is exact and found to yield an excellent match with simulations at all conditions, including the single-file region of very small pore size where it is shown to provide the density-independent collective transport coefficient. It is also shown that in the absence of dispersive interactions the model reduces to the classical Knudsen result, but in the presence of such interactions the latter model drastically overpredicts the transport coefficient. For larger micropores beyond the single-file region the transport coefficient is reduced at high density because of intermolecular interactions and hindrance to particle crossings leading to a large decrease in surface slip that is not well represented by the model. However, for mesopores the transport coefficient increases monotonically with density, over the range studied, and is very well predicted by the theory, though at very high density the contribution from surface slip is slightly overpredicted. It is also seen that the concept of activated diffusion, commonly associated with diffusion in small pores, is fundamentally invalid for smooth pores, and the apparent activation energy is not simply related to the minimum pore potential or the adsorption energy as generally assumed. (C) 2004 American Institute of Physics.

Transition-state-theory calculations for reactions of O(3P) with halogenated olefins

The potential energy surfaces for the reactions of atomic oxygen in its ground electronic state, O(P-3), with the olefins: CF2=CCl2 and CF2=CF - CF3, have been characterized using ab initio molecular orbital calculations. Geometry optimization and vibrational frequency calculations were performed for reactants, transition states and products at the MP2 and QCISD levels of theory using the 6-31G(d) basis set. This database was then used to calculate the rate constants by means of Transition-State-Theory. To obtain a better reference and to test the reliability of the activation barriers we have also carried out computations using the CCSD(T)(fc)/6-311Gdagger, MP4(SDQ)(fc)/CBSB4 and MP2(fc)/CBSB3 single point energy calculations at both of the above levels of theory, as well as with the composite CBS-RAD procedure ( P. M. Mayer, C. J. Parkinson, D. M. Smith and L. Radom, J. Chem. Phys., 1998, 108, 604) and a modi. cation of this approach, called: CBS-RAD( MP2, MP2). It was found that the kinetic parameters obtained in this work particularly with the CBS-RAD ( MP2, MP2) procedure are in reasonable agreement with the experimental values. For both reactions it is found that the channels leading to the olefin double-bond addition predominates with respect to any other reaction pathway. However, on account of the different substituents in the alkenes we have located, at all levels of theory, two transition states for each reaction. Moreover, we have found that, for the reactions studied, a correlation exists between the activation energies and the electronic structure of the transition states which can explain the influence of the substituent effect on the reactivity of the halo-olefins.

Merging of low-mass systems and the origin of the Fundamental Plane

We present a new set of dissipationless N-body simulations to examine the feasibility of creating bright ellipticals (following the Kormendy relation, hereafter KR) by hierarchically merging present-day early-type dwarf galaxies, and to study how the encounter parameters affect the location of the end product in the (mu(e))-R-e plane. We investigate the merging of one-component galaxies of both equal and different masses, the merging of two-component galaxy models to explore the effect of dark haloes on the final galaxy characteristics, and the merging of ultracompact dwarf galaxies. We find that the increase of (mu(e)) with R-e is attributable to an increase in the initial orbital energy. The merger remnants shift down in the (mu(e))-R-e plane and fail to reach the KR. Thus, the KR is not reproducible by mergers of dwarf early-type systems, rendering untenable the theory that present-day dwarfs are responsible for even a small fraction of the present-day ellipticals, unless a considerable amount of dissipation is invoked. However, we do find that present-day dwarfs can be formed by the merger of ultracompact dwarfs.

Application of density functional theory to analysis of energetic heterogeneity and pore size distribution of activated carbons

A new approach based on the nonlocal density functional theory to determine pore size distribution (PSD) of activated carbons and energetic heterogeneity of the pore wall is proposed. The energetic heterogeneity is modeled with an energy distribution function (EDF), describing the distribution of solid-fluid potential well depth (this distribution is a Dirac delta function for an energetic homogeneous surface). The approach allows simultaneous determining of the PSD (assuming slit shape) and EDF from nitrogen or argon isotherms at their respective boiling points by using a set of local isotherms calculated for a range of pore widths and solid-fluid potential well depths. It is found that the structure of the pore wall surface significantly differs from that of graphitized carbon black. This could be attributed to defects in the crystalline structure of the surface, active oxide centers, finite size of the pore walls (in either wall thickness or pore length), and so forth. Those factors depend on the precursor and the process of carbonization and activation and hence provide a fingerprint for each adsorbent. The approach allows very accurate correlation of the experimental adsorption isotherm and leads to PSDs that are simpler and more realistic than those obtained with the original nonlocal density functional theory.

Application of density functional theory to equilibrium adsorption of argon and nitrogen on amorphous silica surface

We present a new version of non-local density functional theory (NL-DFT) adapted to description of vapor adsorption isotherms on amorphous materials like non-porous silica. The novel feature of this approach is that it accounts for the roughness of adsorbent surface. The solid–fluid interaction is described in the same framework as in the case of fluid–fluid interactions, using the Weeks–Chandler–Andersen (WCA) scheme and the Carnahan–Starling (CS) equation for attractive and repulsive parts of the Helmholtz free energy, respectively. Application to nitrogen and argon adsorption isotherms on non-porous silica LiChrospher Si-1000 at their boiling points, recently published by Jaroniec and co-workers, has shown an excellent correlative ability of our approach over the complete range of pressures, which suggests that the surface roughness is mostly the reason for the observed behavior of adsorption isotherms. From the analysis of these data, we found that in the case of nitrogen adsorption short-range interactions between oxygen atoms on the silica surface and quadrupole of nitrogen molecules play an important role. The approach presented in this paper may be further used in quantitative analysis of adsorption and desorption isotherms in cylindrical pores such as MCM-41 and carbon nanotubes.