Estimating Solid-Liquid Phase Change Enthalpies and Entropies
Date: 1999
Creator: Chickos, James S.; Acree, William E. (William Eugene) & Liebman, Joel F.
Description: This article discusses estimating solid-liquid phase change enthalpies and entropies. Abstract: A group additivity method based on molecular structure is described that can be used to estimate solid-liquid total phase change entropy (∆₀ᵀ(fus)S(tpce)) and enthalpy (∆₀ᵀ(fus)H(tpce)) of organic molecules. The estimation of these phase changes is described and numerous examples are provided to guide the user in evaluating these properties for a broad range of organic structures. A total of 1858 compounds were used in deriving the group values and these values are tested on a database of 260 additional compounds. The absolute average and relative errors between experimental and calculated values for these 1858 compounds are 9.9 J-mol⁻¹·K⁻¹ and 3.52 kJ·mol⁻¹, and 0.154 and 0.17 for ∆₀ᵀ(fus)S(tpce) and ∆₀ᵀ(fus)H(tpce), respectively. For the 260 test compounds, standard deviations of ± 13.0 J·mol⁻¹·K⁻¹ (∆₀ᵀ(fus)S(tpce)) and ±4.88 kJ mol⁻¹ (∆₀ᵀ(fus)H(tpce)) between experimental and calculated values were obtained. Estimations are provided for both databases. Fusion enthalpies for some additional compounds not included in the statistics are also included in the tabulation.
Contributing Partner: UNT College of Arts and Sciences
Permallink:digital.library.unt.edu/ark:/67531/metadc152463/
Experimental evidence for a discrete transition to channeling for 1.0-MeV protons in Si〈100〉
Date: April 1998
Creator: Zhao, Z. Y.; Arrale, A. M.; Li, S. L.; Marble, D. K.; Weathers, Duncan L.; Matteson, Samuel E. et al
Description: This article discusses experimental evidence for a discrete transition to channeling for 1.0-MeV protons in Si〈100〉. Abstract: The present work reports the experimental evidence of anomalies exhibited by the energy loss and energy straggling of channeled protons in silicon in transmission measurements versus the incident angle. Results are presented for 1.0-MeV protons channeled along the 〈100〉 axis for a silicon foil of 3.8 μm thickness. It is shown that the transition from random to a channeling condition is discrete. The energy spectra of transmitted ions show a random peak (lower energy) and a channeled peak (higher energy). The random peak has a fixed energy, while the energy of the channeled peak increases as the target crystal's axis approaches alignment with the direction of the incident ion beam. The results support a model suggesting that the channeled ions lose energy only to valence electrons and are concentrated in a narrow cone about the direction of incidence when they emerge from the crystal. The energy straggling of channeled particles reaches a minimum in the hyper-channeled condition. Both the energy loss and the energy straggling of channeled protons show a dependence on the local electron density.
Contributing Partner: UNT College of Arts and Sciences
Permallink:digital.library.unt.edu/ark:/67531/metadc139489/
Fabrication of silicon-based optical components for an ultraclean accelerator mass spectronomy negative ion source
Date: May 1994
Creator: Kirchhoff, J. F.; Marble, D. K.; Weathers, Duncan L.; McDaniel, Floyd Del. (Floyd Delbert), 1942-; Matteson, Samuel E.; Anthony, J. M. et al
Description: This article discusses fabrication of silicon-based optical components for an ultraclean accelerator mass spectronomy negative ion source. Abstract: An ultraclean accelerator mass spectronomy negative ion source for semiconductor material mass analysis has been built and is in operation at the University of North Texas' Ion Beam Modification and Analysis Laboratory (IBMAL). The source is unique in that the active surfaces and apertures of the optical components in the ion source have been fabricated from high-purity single crystal silicon. This prevents both the 133Cs+ beam incident on the semiconductor samples and the negative ions from the sample surfaces from "seeing" and sputtering any metal surfaces (mostly stainless steel) in the beamline. The Cs+ beam can be rastered across the sample surface and the impact energy is adjustable to control depth-profiling rates. An ultraclean ion source of this type is necessary to prevent the injection of Fe and other beamline elements onto the sample or into the tandem accelerator, which is equivalent to putting an impurity signal into the mass analysis of the semiconductor sample. Suppression of these elements increases the sensitivity of the analysis to one part in 10¹² for many masses. The fabrication and alignment of the optical components-einzel lenses, ...
Contributing Partner: UNT College of Arts and Sciences
Permallink:digital.library.unt.edu/ark:/67531/metadc146573/
Fractional Brownian motion as a nonstationary process: An alternative paradigm for DNA sequences
Date: April 1998
Creator: Allegrini, Paolo; Buiatti, Marco, 1972-; Grigolini, Paolo & West, Bruce J.
Description: This article discusses fractional Brownian motion as a nonstationary process. Abstract: The long-range correlations in DNA sequences are currently interpreted as an example of stationary fractional Brownian motion (FBM). First the authors show that the dynamics of a dichotomous stationary process with long-range correlations such as that used to model DNA sequences should correspond to Lévy statistics and not to FBM. To explain why, in spite of this, the statistical analysis of the data seems to be compatible with FBM, the authors notice that an initial Gaussian condition, generated by a process foreign to the mechanism establishing the long-range correlations and consequently implying a departure from the stationary condition is maintained approximately unchanged for very long times. This is so because due to the nature itself of the long-range correlation process, it takes virtually an infinite time for the system to reach the genuine stationary state. Then the authors discuss a possible generator of initial Gaussian conditions, based on a folding mechanism of the nucleic acid in the cell nucleus. The model adopted is compatible with the known biological and physical constraints, namely, it is shown to be consistent with the information of current biological literature on folding as well ...
Contributing Partner: UNT College of Arts and Sciences
Permallink:digital.library.unt.edu/ark:/67531/metadc75416/
Fractional calculus as a macroscopic manifestation of randomness
Date: March 1999
Creator: Grigolini, Paolo; Rocco, A. (Andrea) & West, Bruce J.
Description: This article discusses fractional calculus as a macroscopic manifestation of randomness. Abstract: We generalize the method of Van Hove [Physica (Amsterdam) 21, 517 (1955)] so as to deal with the case of nonordinary statistical mechanics, that being phenomena with no time-scale separation. We show that in the case of ordinary statistical mechanics, even if the adoption of the Van Hove method imposes randomness upon Hamiltonian dynamics, the resulting statistical process is described using normal calculus techniques. On the other hand, in the case where there is no time-scale separation, this generalized version of Van Hove's method not only imposes randomness upon the microscopic dynamics, but it also transmits randomness to the macroscopic level. As a result, the correct description of macroscopic dynamics has to be expressed in terms of the fractional calculus.
Contributing Partner: UNT College of Arts and Sciences
Permallink:digital.library.unt.edu/ark:/67531/metadc77121/
High-Valent Transition-Metal Alkylidene Complexes: Effect of Ligand and Substituent Modification
Date: 1992
Creator: Cundari, Thomas R., 1964- & Gordon, Mark S.
Description: This article discusses high-valent transition-metal alkylidene complexes. Abstract: An ab initio investigation into the effects of ligand and substituent modification on the metal-carbon double bond is reported. Prototypical group IVB (Ti, Zr, Hf) and Group VB (Nb, Ta) alkylidenes are chosen for this study. The MC/LMO/CI (multiconfiguration/localized molecular orbital/configuration interaction) procedure is used to examine the electronic structures of these complexes in terms of the prime resonance contributors to the ground-state wave function. The main conclusion drawn from this work is that the intrinsic nature of the metal-carbon double bond can typically be changed only within certain limits by modification of the electronegativity of the ligands (L) and substituents (Z). In other words, the Ta=C bond in H₃TaCCl₂ and Cl₃TaCH₂ and presumably in experimentally characterized analogues with larger ligands and substituents, e.g., Cp and neopentyl. Significant changes in the electronic structure are effected in three ways: The first way is through the introduction of a highly electropositive substituent, e.g., Li. This makes the metal-carbon bond closer to a triple bond for the Ta-alkylidenes. The second way to change the electronic structure of the alkylidenes significantly is to change the central metal atom. The heaviest members of groups IVB (Hf) and ...
Contributing Partner: UNT College of Arts and Sciences
Permallink:digital.library.unt.edu/ark:/67531/metadc107774/
Historic Archaeology of the Johnson and Jones Farmsteads in the Ray Roberts Lake Area: 1850-1950
Date: 1996
Creator: University of North Texas. Institute of Applied Sciences.
Description: This study represents the findings of research done on the Jones and Johnson farms, "situated in Johnson Branch Park in the north-central portion of the Ray Roberts Lake area." The purpose of the study was to offset future disturbances and damages to these farmsteads, and it includes "archival investigations, architectural documentation, oral-history interviews of long-time area residents and family members, farm equipment and artifact analyses, archaeological excavations, stabilization measures, and the development of interpretative exhibits for area schools, museums, and the general public" (p. i).
Contributing Partner: UNT College of Arts and Sciences
Permallink:digital.library.unt.edu/ark:/67531/metadc29393/
K-shell x-ray-production cross sections in 6C, 8O, 9F, 11Na, 12Mg, and 13Al, by 0.75- to 4.5-MeV protons
Date: November 1, 1991
Creator: Yu, Y. C.; McNeir, M. R.; Weathers, Duncan L.; Duggan, Jerome L.; McDaniel, Floyd Del. (Floyd Delbert), 1942- & Lapicki, Gregory
Description: This article discusses K-shell x-ray-production cross sections. Abstract: K-shell x-ray-production cross sections are reported for elements with K-shell x-ray energies between 277 eV (C) and 1487 eV (Al). The x-ray measurements were made with a windowless Si(Li) detector that was calibrated for efficiency by comparing bremsstrahlung spectra from electron bombardment of thin foils of aluminum, silver, and gold with theoretically determined bremsstrahlung spectral distributions. The x-ray-production cross-section measurements are compared to first-order Born and perturbed-stationary-state with energy-loss, Coulomb deflection, and relativistic corrections (ECPSSR) ionization theories using single-hole fluorescence yields. The ECPSSR and first-order Born theoretical predictions are, in general, in close agreement with each other and both generally fit the data quite well.
Contributing Partner: UNT College of Arts and Sciences
Permallink:digital.library.unt.edu/ark:/67531/metadc139500/
Lévy diffusion as an effect of sporadic randomness
Date: December 1999
Creator: Bologna, Mauro; Grigolini, Paolo & Riccardi, Juri
Description: This article discusses Lévy diffusion as an effect of sporadic randomness. Abstract: The Lévy diffusion processes are a form of nonordinary statistical mechanics resting, however, on the conventional Markov property. As a consequence of this, their dynamic derivation is possible provided that (i) a source of randomness is present in the corresponding microscopic dynamics and (ii) the consequent process of memory erasure is properly taken into account by the theoretical treatment.
Contributing Partner: UNT College of Arts and Sciences
Permallink:digital.library.unt.edu/ark:/67531/metadc77160/
Linear Response of Hamiltonian Chaotic Systems as a Function of the Number of Degrees of Freedom
Date: August 12, 1996
Creator: Bianucci, Marco; Mannella, Riccardo & Grigolini, Paolo
Description: This article discusses the linear response of Hamiltonian chaotic systems as a function of the number of degrees of freedom. Abstract: Using numerical simulations we show that the response to weak perturbations of a variable of Hamiltonian chaotic systems depend on the number of degrees of freedom: When this is small (≈2) the response is not linear, in agreement with the well known objections to the Kubo linear response theory, while, for a larger number of degrees of freedom, the response becomes linear. This is due to the fact that increasing the number of degrees of freedom the shape of the distribution function, projected onto the subspace of the variable of interest, becomes fairly "regular."
Contributing Partner: UNT College of Arts and Sciences
Permallink:digital.library.unt.edu/ark:/67531/metadc139479/