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Articles 1 - 29 of 29
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Effects Of Surfaces On Dynamic Percolation, H. K. Janssen, B. Schaub, Beate Schmittmann
Effects Of Surfaces On Dynamic Percolation, H. K. Janssen, B. Schaub, Beate Schmittmann
Beate Schmittmann
The general epidemic process, which is a stochastic multiparticle process belonging to the universality class of dynamic percolation, is studied in a semi-infinite geometry. Critical exponents characterizing the fractal properties are calculated to O(ε) (ε=6-d, where d is the spatial dimension) with use of renormalization-group techniques.
Modified Broyden’S Method For Accelerating Convergence In Self-Consistent Calculations, Duane D. Johnson
Modified Broyden’S Method For Accelerating Convergence In Self-Consistent Calculations, Duane D. Johnson
Duane D. Johnson
A modification to Broyden’s method for obtaining stable and computationally efficient convergence in self-consistent calculations is developed and discussed. The method incorporates the advantages of two schemes proposed by Srivastava and by Vanderbilt and Louie without any increase in complexity. Its improvement over their methods is discussed. The present method is compared with two other widely used convergence methods, simple mixing and Anderson’s method, for the case of the disordered binary alloy Ni0.35Fe0.65 on the verge of a magnetic instability and is shown to be much improved in stability and rate of convergence.
Potential Energy Surfaces For The Reaction Si (Silicon) + H2o (Water), Shogo Sakai, Mark S. Gordon, Kenneth D. Jordan
Potential Energy Surfaces For The Reaction Si (Silicon) + H2o (Water), Shogo Sakai, Mark S. Gordon, Kenneth D. Jordan
Mark S. Gordon
The potential energy surfaces for the reactions of silicon atom (ID and 3P) with the water molecule were calculated by ab initio self-consistent field (SCF) methods. The transition states for the insertion of silicon atom into the D--H bond of water were also calculated by the multiconfigurational SCF method. It is found that the crossing point of the singlet and triplet surfaces along the insertion reaction paths is near the transition state for the triplet rearrangement from the Si:OH2 complex to HSiOH. The potential energy surfaces for the 1,2-hydrogen migration HSiOH- H2Si0 in the singlet and triplet states and the …
Equation Of State Of Dense Helium, Richard Alan Lesar
Equation Of State Of Dense Helium, Richard Alan Lesar
Richard Alan Lesar
Comparison between pressure-volume relations in helium at high pressures indicates that theoretical calculations based on gas-phase pair potentials are not adequate to explain recent x-ray experiments. Regardless of what potential is used, the gas-phase potentials give an equation of state that is much too stiff. It is shown that if the changes in the atomic wave functions induced by the high-pressure crystal environment are taken into account, then agreement between experimental and theoretical pressure-volume curves is greatly improved.
Relative Energies Of Silaethylene And Methylsilylene, Roger S. Grev, Gustavo E. Scuseria, Andrew C. Scheiner, Henry F. Schaefer Iii, Mark S. Gordon
Relative Energies Of Silaethylene And Methylsilylene, Roger S. Grev, Gustavo E. Scuseria, Andrew C. Scheiner, Henry F. Schaefer Iii, Mark S. Gordon
Mark S. Gordon
The energy difference between silaethylene (H2Si=CH2) and methylsilylene (SiHMe) has been determined with ab initio quantum chemical techniques. Large basis sets and a variety of methods for the inclusion of electron correlation effects have been employed. In direct contrast to the recent theoretical and experimental results of Shin, Irikura, Beauchamp, and Goddard, which suggested silaethylene was 10 kcaljmol more stable than methylsilylene, we find the energy difference to be nearer 4 kcal/mol.
Slip, Twinning, And Fracture At A Grain Boundary In The L12 Ordered Structure—Aς = 9 Tilt Boundary, Alexander H. King, M. H. Yoo
Slip, Twinning, And Fracture At A Grain Boundary In The L12 Ordered Structure—Aς = 9 Tilt Boundary, Alexander H. King, M. H. Yoo
Alexander H. King
The role of interaction between slip dislocations and a Σ = 9 tilt boundary in localized microplastic deformation, cleavage, or intergranular fracture in the Li2 ordered structure has been analyzed by using the anisotropic elasticity theory of dislocations and fracture. Screw superpartials cross slip easily at the boundary onto the (1$\overline 1$1) and the (001) planes at low and high temperatures, respectively. Transmission of primary slip dislocations onto the conjugate slip system occurs with a certain degree of difficulty, which is eased by localized disordering. When the transmission is impeded, cleavage fracture on the ($\overline 1$11) plane is predicted to …
Comment On "Cluster-Size Evolution In A Coagulation- Fragmentation System", R. Dennis Vigil, Robert M. Ziff
Comment On "Cluster-Size Evolution In A Coagulation- Fragmentation System", R. Dennis Vigil, Robert M. Ziff
R. Dennis Vigil
Sorensen, Zhang, and Taylor' have analyzed the stability of a system in which both binary coagulation and fragmentation occur.
Possible Selective Advantage Of Anopheles Spp. (Diptera: Culicidae) With The Oxidase- And Acetylcholinesterase-Based Insecticide Resistance Genes After Exposure To Organophosphates Or An Insect Growth Regulator In Sri Lankan Rice Fields, J. Hemingway, Bryony C. Bonning, K. G. I. Jayawardena, I. S. Weerasinghe, P. R. J. Herath, H. Oouchi
Possible Selective Advantage Of Anopheles Spp. (Diptera: Culicidae) With The Oxidase- And Acetylcholinesterase-Based Insecticide Resistance Genes After Exposure To Organophosphates Or An Insect Growth Regulator In Sri Lankan Rice Fields, J. Hemingway, Bryony C. Bonning, K. G. I. Jayawardena, I. S. Weerasinghe, P. R. J. Herath, H. Oouchi
Bryony C. Bonning
Treatment of rice fields in Sri Lanka with monocrotophos at 10 mg/litre or pirimiphos-methyl at 0·1 mg/litre gave a selective advantage to larvae of Anopheles subpictus Grassi and A. nigerrimus Giles carrying the oxidase- and acetylcholinesterase-based resistance genes, respectively. However, this selective advantage was apparent for less than ten days after spraying. There was no mortality of any larval instar with monocrotophos 12 days after spraying, and no fourth-instar larval mortality with pirimiphos-methyl 17 days after spraying. The chemical degredation curves for these compounds indicated that this short duration of efficacy was due to the instability of the compounds in …
Gas-Phase And Computational Studies Of Pentacoordinate Silicon, Robert Damrauer, Larry W. Burggraf, Larry P. Davis, Mark S. Gordon
Gas-Phase And Computational Studies Of Pentacoordinate Silicon, Robert Damrauer, Larry W. Burggraf, Larry P. Davis, Mark S. Gordon
Mark S. Gordon
We have demonstrated that a wide variety of pentacoordinate silicon anions (siliconates) should be stable and can be prepared by combining the predictive powers of MNDO and ab initio computational methods and the flowing afterglow (FA) experimental technique. MNDO has been used to compute the anion affinities of 91 siliconates; all but five of these are predicted to be stable with respect to the loss of an anion. Twenty-four siliconates, most of them previously unreported, have been prepared and studied in the FA. The MNDO predictions were, in general, consistent with the experimental results and with trends previously reported by …
Acute Fibrinopurulent Blepharitis And Conjunctivitis Associated With Staphylococcus Hyicus, Escherichia Coli, And Streptococcus Sp. In Chickens And Turkeys, N. F. Cheville, J. Tappe, Mark R. Ackermann, A. Jensen
Acute Fibrinopurulent Blepharitis And Conjunctivitis Associated With Staphylococcus Hyicus, Escherichia Coli, And Streptococcus Sp. In Chickens And Turkeys, N. F. Cheville, J. Tappe, Mark R. Ackermann, A. Jensen
Mark R. Ackermann
Multiple outbreaks of acute severe fibrinopurulent lesions of the eyelids occurred in chickens and turkeys. Lesions began as tiny foci of epidermal necrosis and ulceration and spread to involve the entire eyelid. Scabs overlying the epidermis contained large gram-positive cocci; lesser numbers of small cocci and gram-negative bacilli were in more superficial areas. Staphylococcus hyicus was isolated from birds in all stages of the disease. Escherichia coli and Streptococcus sp. were isolated only during severe stages; no anaerobic bacterial pathogens were isolated. Vasculitis and perivascular lymphocytic infiltrates in deep layers of the dermis suggested that a staphylococcal toxin may have …
Bulking Control With Ozonation In A Nutrient Removal Activated Sludge System, Johannes Van Leeuwen
Bulking Control With Ozonation In A Nutrient Removal Activated Sludge System, Johannes Van Leeuwen
Johannes van Leeuwen
The control of sludge bulking by ozonation was studied on four parallel pilot-scale (100 l/d) biological nutrient removal systems. Bulking was caused by filamentous organisms which typically occur in nutrient removal systems, i.e. Type 0092, Tpye 0041 and Microthrix parvicella. Continuous dosing of ozone, at 1; 2 and 4g O3/kg mixed liquor suspended solids (MLSS).d resulted in a diluted sludge volume index of about 50 ml/g less than the unozonated control. Ozonation was more effective in the sludge cycle than directly into the aeration basin. Nitrification-denitrification was not affected, not even at dosages of 30 g O3/kg MLSS.d. Biological phosphate …
New Universality Class For Gelation In A System With Particle Breakup, R. Dennis Vigil, Robert M. Ziff, Binglin Lu
New Universality Class For Gelation In A System With Particle Breakup, R. Dennis Vigil, Robert M. Ziff, Binglin Lu
R. Dennis Vigil
We introduce a model of coagulation with single-particle breakoft', described by the kernels K~1 ij and F1 a((j+1)b;& +(i+1)bj&). For a above a critical value a„the system either gels or reaches a steady-state size distribution, depending upon initial conditions. Below a„gelation always occurs. At a a„the scaling exponent i, which describes the large-size behavior of the steady-state size distribution, is 2 rather than the usual value &, indicating that this process belongs to a new universality class of gelation.
Theoretical Studies Of Silabicyclobutanes And Silacyclobutenes, Cnsi4-Nh6 (N = 0-4), Jerry A. Boatz, Mark S. Gordon
Theoretical Studies Of Silabicyclobutanes And Silacyclobutenes, Cnsi4-Nh6 (N = 0-4), Jerry A. Boatz, Mark S. Gordon
Mark S. Gordon
The geometries of the silicon-substituted bicyclobutanes and cyclobutenes c.Si4-.H6 are predicted by using the 3-21G(d) basis set and SCF wave functions. Strain energies and heats of formation are predicted by using MP2/6-31G(d) energies in conjunction with the appropriate homodesmic reactions. Bent bond lengths are calculated by tracing the path of maximum electron density connecting two nuclei, with the 6-31 G(2d) basis set at the 3-21 G(d) structures.
Potentially Aromatic Metallocycles, Kim K. Baldridge, Mark S. Gordon
Potentially Aromatic Metallocycles, Kim K. Baldridge, Mark S. Gordon
Mark S. Gordon
Ab initio molecular orbital theory is used to characterize a series of metal-substituted benzene and cyclopentadiene structures, with the heteroatom taken from the block in the periodic table bounded by groups IV-VI and periods 2-5. Structures are predicted with the 3-21G* basis set and SCF wave functions. The calculated bond lengths and bond angles are in general within 0.04 A and 2°, respectively, of the available experimental values. As a measure of the de localization stabilization, !::.£and t::..H0 values for the appropriate bond separation and superhomodesmic reactions are calculated with 3-21 G* Hartree-Fock energies for these compounds and some smaller …
New High-Pressure Phases Of Ice, Pierfranco Demontis, Richard Alan Lesar, Michael L. Klein
New High-Pressure Phases Of Ice, Pierfranco Demontis, Richard Alan Lesar, Michael L. Klein
Richard Alan Lesar
An ionic model has been used in conjunction with classical constant-pressure molecular-dynamics calculations to explore the properties of possible high-pressure phases of ice. Around 100 GPa, the model is found to convert from the symmetric hydrogen-bonded cuprite structure (ice X) to a fully ordered antifluorite structure. On heating, the new phase, ice XI, becomes a fast-ion proton conductor.
Theoretical Study Of The Decomposition Of Five-Coordinate Silicon Anions, Larry P. David, Larry W. Burggraf, Mark S. Gordon
Theoretical Study Of The Decomposition Of Five-Coordinate Silicon Anions, Larry P. David, Larry W. Burggraf, Mark S. Gordon
Mark S. Gordon
We have performed a theoretical study of the decomposition of the five-coordinate silicon anions (siliconates) H3(CH3)SiOH- and (CH3) 4SiOH-. These ions can be formed from hydroxide ion attack on methylsilane or tetramethylsilane, respectively. Both MNDO and ab initio calculations show that removal of methane from the five-coordinate structure is likely, via a transfer of the proton from the OH group to an adjacent methyl substituent. This process we term anionic dissociative proton transfer, because the transition state is one in which the methyl group being removed is almost completely dissociated to methide ion before the proton transfer takes place. This …
Character Of The Α-Β Phase Transition In Solid Oxygen, Richard Alan Lesar, R. D. Etters
Character Of The Α-Β Phase Transition In Solid Oxygen, Richard Alan Lesar, R. D. Etters
Richard Alan Lesar
Properties of the α and β phases of solid O2 are calculated with a deformable-cell Monte Carlo method and the character of the associated phase transition is delineated. We find that the monoclinic α phase is stable at temperatures T≲18 K and in- and out-of-plane antiferromagnetic order is predicted that is in accord with experiment. The magnetic correlations appear to be long ranged. A phase transition into β-O2 occurs at T=17.75±0.2 K. It is first order with a calculated volume change ΔV=0.06±0.10 cm3/mole, and is accompanied by a magnetic transition into a highly dynamic quasihelical state with a correlation length …
Algorithms And Accuracy Requirements For Computing Reaction Paths By The Method Of Steepest Descent, Bruce C. Garrett, Michael J. Redmon, Rozeanne Steckler, Donald G. Truhlar, Kim K. Baldridge, David Bartol, Michael W. Schmidt, Mark S. Gordon
Algorithms And Accuracy Requirements For Computing Reaction Paths By The Method Of Steepest Descent, Bruce C. Garrett, Michael J. Redmon, Rozeanne Steckler, Donald G. Truhlar, Kim K. Baldridge, David Bartol, Michael W. Schmidt, Mark S. Gordon
Mark S. Gordon
We present several algorithms for computing minimum energy reaction paths by the method of steepest descents of the potential energy and for interpolating reaction-path potentials. The algorithms are suited for use with global analytic potential surfaces or ab initio calculations of energies and gradients. The efficiencies of the various algorithms are demonstrated and compared by applications to several test cases.
Oral Contraceptives And Fat Patterning In Young Adult Women, Ruth E. Litchfield, Katharine K. Grunewald
Oral Contraceptives And Fat Patterning In Young Adult Women, Ruth E. Litchfield, Katharine K. Grunewald
Ruth E. Litchfield
. Ninety white nulliparous young women (18-26 years of age) participated in a double-blind study designed to compare fat patterning and other physical measurements in oral contraceptive (OCA) users and non- users. Oral contraceptive users (N = 30) and non-users (N = 60) were matched on a 1:2 basis for height and weight. The OCA users and non- users had similar circumference and skinfold measurements, except that OCA users had larger axilla skinfold measurements. Progestational activity of the oral contraceptives was not associated with any measurements taken. However, estrogenic activity was positively correlated with measured body weight, body mass index, …
Comparative Rates Of Recruitment To Pollen Sources By Africanized And European Honey Bees (Apis Mellifera L.), Robert G. Danka, Anita M. Collins, Thomas E. Rinderer, Richard L. Hellmich Ii
Comparative Rates Of Recruitment To Pollen Sources By Africanized And European Honey Bees (Apis Mellifera L.), Robert G. Danka, Anita M. Collins, Thomas E. Rinderer, Richard L. Hellmich Ii
Richard L Hellmich
The use of recruitment by Africanized and European honey bee pollen foragers was studied. Comparisons were made of rate of initiation, duration, and tempo of recruitment dances, the number of recruits following dancers, and number of pollen sources visited. Rate of recruitment (the product of rate of dance initiation and number of followers per dancer) to pollen sources was higher in European colonies, due mostly to a higher rate of dance initiation in European colonies. Dance tempo was faster for Africanized foragers. Duration of dances and number of resources used were each similar for the two bee types.
Influencing Matings Of European Honey Bee Queens In Areas With Africanized Honey Bees (Hymenoptera: Apidae), Richard L. Hellmich Ii, Anita M. Collins, Robert G. Danka, Thomas E. Rinderer
Influencing Matings Of European Honey Bee Queens In Areas With Africanized Honey Bees (Hymenoptera: Apidae), Richard L. Hellmich Ii, Anita M. Collins, Robert G. Danka, Thomas E. Rinderer
Richard L Hellmich
Manipulation of the honey bee (Apis mellifera L.) drone population near a mating apiary was investigated as a method for increasing the frequency of European drones that mate with European queens in an area of Africanized honey bees. Thirty percent of the matings were controlled with only four European drone source colonies, and 40% were controlled with seven colonies. If queen producers can tolerate low levels of mismating, they may not have to drastically alter their management practices.
Effects Of Chemical And Magnetic Disorder In Fe0.50mn0.50, Duane D. Johnson, F. J. Pinski, G. M. Stocks
Effects Of Chemical And Magnetic Disorder In Fe0.50mn0.50, Duane D. Johnson, F. J. Pinski, G. M. Stocks
Duane D. Johnson
We present the results of first‐principles calculations of the total energy and spin‐polarized electronic structure of disordered fcc Fe0.50Mn0.50. These self‐consistent calculations were performed using the Korringa–Kohn–Rostoker method and the coherent‐potential approximation (KKR‐CPA), using the local‐spin‐density approximation to treat exchange and correlation. We use a lattice constant of a=6.80 a.u.; information about stability can be inferred from calculated pressure and energy. The moments on the Fe and Mn sites are large but antiparallel to each other, resulting in a small net magnetization. A comparison of the electronic structure is made for fcc Fe, Mn, and FeMn in both the ferromagnetic …
Substituted Silabenzenes, Kim K. Baldridge, Mark S. Gordon
Substituted Silabenzenes, Kim K. Baldridge, Mark S. Gordon
Mark S. Gordon
Ab initio calculations have been carried out on a group of substituted monosilabenzenes. Twelve different substituents are considered (Cl, F, SH, OH, PH2, NH2, CH3, SiH3, N02, CN, OCH3, COOH), each placed in the four unique positions on the ring. The relative energies and stabilities, aromaticities (as measured by bond separation reactions), electron density distributions, and dipole moments of these compounds are considered and discussed with the aid of density difference plots.
Structure And Bonding In Cycloalkanes And Monosilacycloalkanes, Jerry A. Boatz, Mark S. Gordon, Richard L. Hilderbrandt
Structure And Bonding In Cycloalkanes And Monosilacycloalkanes, Jerry A. Boatz, Mark S. Gordon, Richard L. Hilderbrandt
Mark S. Gordon
The structural parameters and vibrational frequencies are predicted for the cycloalkanes C.H2• and silacycloalkanes SiC,_1H2n, n = 3-6, using the 3-21G* basis set and SCF wave functions. Bent bond lengths are predicted by tracing the paths of maximum electron density connecting atomic centers. Strain energies and heats of formation are predicted for these compounds and some smaller acyclic alkylsilanes by using MP2/6-31G(d) energies at the 3-21G* geometries and the appropriate homodesmic reactions.
Theoretical Study Of The Lowest Triplet Potential Energy Surface Of Silasilene, Shiro Koseki, Mark S. Gordon
Theoretical Study Of The Lowest Triplet Potential Energy Surface Of Silasilene, Shiro Koseki, Mark S. Gordon
Mark S. Gordon
Bent silasilene, SiSiH2 (C,, 3A"), which has been reported as a global minimum on the lowest triplet potential energy surface of Si2H2, is found to be higher in energy than planar silasilene (C2v, 3A2) by about 2 kcaljmol at the MP4SDTQ/6-31 ++G(d,p) level, suggesting that triplet silasilene (still the global minimum) must have a planar geometry. Trans-bent HSiSiH (C2h, 3Au) should be the most stable triplet disilyne, instead of the twisted structure reported earlier, while the cis-bent structure (C., 3 A") might be observable.
Bovine Ileal Dome Lymphoepithelial Cells: Endocytosis And Transport Of Brucella Abortus Strain 19, Mark R. Ackermann, N. F. Cheville, B. L. Deyoe
Bovine Ileal Dome Lymphoepithelial Cells: Endocytosis And Transport Of Brucella Abortus Strain 19, Mark R. Ackermann, N. F. Cheville, B. L. Deyoe
Mark R. Ackermann
Ligated ileal loops of calves were inoculated with Brucella abortus and examined at 2, 4, 6, 10, and 24 hours post-inoculation. B. abortus was identified by light and electron microscopy using immunoperoxidase and antibody-coated colloidal gold techniques. B. abortus was detected in vesicles, phagolysosomes, and large vacuoles of lymphoepithelial cells. Numbers of intracellular bacteria decreased with time after inoculation. B. abortus was also seen between and below lymphoepithelial cells and free in the dome interstitium and intestinal lymph vessels. Neutrophils and macrophages in both epithelium and lamina propria contained intact or degraded bacteria within phagosomes, phagolysosomes, and multivesicular bodies. These …
In Vitro Dry Matter Disappearance, Crude Protein Concentration, And Leaf Percentage Of Erect Glandular-Haired Medicago Populations, Andrew W. Lenssen, E. L. Sorensen, G. L. Posler, L. H. Harbers
In Vitro Dry Matter Disappearance, Crude Protein Concentration, And Leaf Percentage Of Erect Glandular-Haired Medicago Populations, Andrew W. Lenssen, E. L. Sorensen, G. L. Posler, L. H. Harbers
Andrew W. Lenssen
Available resistance in alfalfa (Medicago sativa L.) cultivars is currently inadequate to control the alfalfa weevil, Hypera postica (Gyllenha), or potato Ieafhopper, ErnpoascaJabae (Harris), the two most injurious arthropod pests of alfalfa in North America. Resistance to both insects has been documented in other Medicago species having erect, glandular hairs. These hairs have been transferred to alfalfa. A field trial in 1985 was to determine the effects of erect, glandular hairs and their exudates on forage quality of several perennial Medicagos. Glandular and eglandular plant populations were selected from each of the diploids, M. prostrata Jacq. and M. glandulosa David., …
Theoretical Study Of The Hyperfine Fields Of Ni And Fe In Fcc Ni,Fe, Alloys, H. Ebert, H. Winter, B. L. Gyorffy, Duane D. Johnson, F. J. Pinski
Theoretical Study Of The Hyperfine Fields Of Ni And Fe In Fcc Ni,Fe, Alloys, H. Ebert, H. Winter, B. L. Gyorffy, Duane D. Johnson, F. J. Pinski
Duane D. Johnson
Using charge self-consistent cluster Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) band-structure calculations, the authors have studied the hyperfine fields on both Ni and Fe sites in the NixFe1-x alloys. To elucidate the influence of relativistic effects the hyperfine matrix elements have been calculated nonrelativistically as well as completely relativistically The dependence of the hyperfine fields on the environment of a given site has been studied by performing calculations for various atomic configurations around that site. The results of the work are compared with other theoretical data and with experiment.
Thermodynamic Properties And Equation Of State Of Dense Fluid Nitrogen, J. Belak, R. D. Etters, Richard Alan Lesar
Thermodynamic Properties And Equation Of State Of Dense Fluid Nitrogen, J. Belak, R. D. Etters, Richard Alan Lesar
Richard Alan Lesar
Results of constant‐pressure Monte Carlo calculations on dense fluid nitrogen over a pressure range of 2 to 300 kbar and a temperature range of 300–3000 K are presented. From analytic fits to the calculated volumes, enthalpies and vibrational frequency shifts, a comprehensive set of thermodynamic quantities is derived, including: thermal expansivity, compressibility, specific heat, Grüneisen parameter, and speed of sound. Comparison of the theoretical results to experiment at room temperature shows very good agreement (within 0.3% in volume and 1% in speed of sound, for instance). Good agreement is also obtained with earlier simulation data. In agreement with experimental studies …