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Articles 1 - 19 of 19
Full-Text Articles in Physics
Microscopic Theory Of Network Glasses, Randall Hall, Peter Wolynes
Microscopic Theory Of Network Glasses, Randall Hall, Peter Wolynes
Randall W. Hall
A theory of the glass transition of network liquids is developed using self-consistent phonon and liquid state approaches. The dynamical transition and entropy crisis characteristic of random first-order transitions are mapped as a function of the degree of bonding and density. Using a scaling relation for a soft-core model to crudely translate the densities into temperatures, theory predicts that the ratio of the dynamical transition temperature to the laboratory transition temperature rises as the degree of bonding increases, while the Kauzmann temperature falls explaining why highly coordinated liquids are “strong” while van der Waals liquids without coordination are “fragile.”
Transitions Of Tethered Chain Molecules Under Tension, Jutta Luettmer-Strathmann, Kurt Binder
Transitions Of Tethered Chain Molecules Under Tension, Jutta Luettmer-Strathmann, Kurt Binder
Jutta Luettmer-Strathmann
An applied tension force changes the equilibrium conformations of a polymer chain tethered to a planar substrate and thus affects the adsorption transition as well as the coil-globule and crystallization transitions. Conversely, solvent quality and surface attraction are reflected in equilibrium force-extension curves that can be measured in experiments. To investigate these effects theoretically, we study tethered chains under tension with Wang-Landau simulations of a bond-fluctuation lattice model. Applying our model to pulling experiments on biological molecules we obtain a good description of experimental data in the intermediate force range, where universal features dominate and finite size effects are small. …
Ab Initio Study Of Formazan And 3-Nitroformazan, G. Buemi, F. Zuccarello, P. Venuvanalingam, M. Ramalingam, Salai Ammal
Ab Initio Study Of Formazan And 3-Nitroformazan, G. Buemi, F. Zuccarello, P. Venuvanalingam, M. Ramalingam, Salai Ammal
Salai C. Ammal
Formazan and 3-nitroformazan have been investigated at abinitio level (MP2/6-31G** and B3LYP/6-31G**) in all their possible conformations, for studying the various possibilities of intramolecular hydrogen bonding formation. The trans-syn-s-cis (TSSC), known also asyellowform, has been found to be the most stable conformer (at least in the gas phase) in both compounds. This particular structure is strongly stabilized by a N–H···N hydrogen bridge, which gives rise to a hexatomic chelate ring, with the possibility of a proton transfer process.This closely resembles that of malondialdehyde, previously studied, in the evolution of the potential energy shape but with a greater barrier height. Various …
Obtaining Mixed Ionic/Electronic Conductivity In Perovskite Oxides In A Reducing Environment: A Computational Prediction For Doped Srtio3, S. Suthirakun, Salai Ammal, G. Xiao, Fanglin Chen, Kevin Huang, Hans-Conrad Zur Loye, Andreas Heyden
Obtaining Mixed Ionic/Electronic Conductivity In Perovskite Oxides In A Reducing Environment: A Computational Prediction For Doped Srtio3, S. Suthirakun, Salai Ammal, G. Xiao, Fanglin Chen, Kevin Huang, Hans-Conrad Zur Loye, Andreas Heyden
Salai C. Ammal
No abstract provided.
Computer-Aided Design Of Novel Heterogeneous Catalysts—A Combinatorial Computational Chemistry Approach, K. Yajima, Y. Ueda, H. Tsuruya, T. Kanougi, Y. Oumi, Salai Ammal, S. Takami, M. Kubo, A. Miyamoto
Computer-Aided Design Of Novel Heterogeneous Catalysts—A Combinatorial Computational Chemistry Approach, K. Yajima, Y. Ueda, H. Tsuruya, T. Kanougi, Y. Oumi, Salai Ammal, S. Takami, M. Kubo, A. Miyamoto
Salai C. Ammal
No abstract provided.
Dynamic Path Bifurcation For The Beckmann Reaction: Observation And Implication, H. Yamataka, M. Sato, H. Hasegawa, Salai Ammal
Dynamic Path Bifurcation For The Beckmann Reaction: Observation And Implication, H. Yamataka, M. Sato, H. Hasegawa, Salai Ammal
Salai C. Ammal
The reaction of oximes to amides, known as the Beckmann rearrangement, may undergo fragmentation to form carbocations + nitriles instead of amides when the cations have reasonable stability. The reactions of oxime derivatives of 1-substituted-phenyl-2-propanones and 3-substituted-phenyl-2-butanones in aqueous solvents gave both rearrangement and fragmentation products, the ratio of which was dependent on substituents. Transition state (TS) optimizations and intrinsic reaction coordinate (IRC) calculations for the reaction of 1-phenyl-2-propanone oximes showed that there is a single TS for each substituted compound. The IRC path from the TS either led to a rearrangement product or a fragmentation product depending on the …
Ab Initio And Dft Investigations Of Lithium/Hydrogen Bonded Complexes Of Trimethylamine, Dimethyl Ether And Dimethyl Sulfide, Salai Ammal, P. Venuvanalingam
Ab Initio And Dft Investigations Of Lithium/Hydrogen Bonded Complexes Of Trimethylamine, Dimethyl Ether And Dimethyl Sulfide, Salai Ammal, P. Venuvanalingam
Salai C. Ammal
Ab initio and DFT computations have been carried out on LiF and HF complexes of a set of n-donors viz. trimethylamine, dimethyl ether and dimethyl sulfide with a 6-31++G(d,p) basis set. The effect of correlation has been included with MP2, MP4 and DFT calculations. NBO analyses of the wavefunctions have been performed to examine the intermolecular interaction at the orbital level. Calculations reveal that these donors form strong n→σ* complexes and computed binding energies of the (CH3)2O···HF complex agree very well with the experimental binding energies from IR spectroscopy. LiF forms stronger complexes than HF, …
Combinatorial Computational Chemistry Approach To The Design Of Metal Oxide Electronics Materials, B. Rodion, Salai Ammal, Y. Inaba, Y. Oumi, S. Takami, M. Kubo, A. Miyamoto, M. Kawasaki, M. Yoshimoto, H. Koinuma
Combinatorial Computational Chemistry Approach To The Design Of Metal Oxide Electronics Materials, B. Rodion, Salai Ammal, Y. Inaba, Y. Oumi, S. Takami, M. Kubo, A. Miyamoto, M. Kawasaki, M. Yoshimoto, H. Koinuma
Salai C. Ammal
Combinatorial chemistry has been developed as an experimental method where it is possible to synthesize hundreds of samples all at once and examine their properties. Recently, we introduced the concept of combinatorial approach to computational chemistry for material design and proposed a new method called `a combinatorial computational chemistry'. In this approach, the effects of large number of dopants, substrates, and buffer layers on the structures, electronic states, and properties of metal oxide electronics material is estimated systematically using computer simulations techniques, in order to predict the best dopant, substrate, and buffer layer for each metal oxide electronics materials.
Chemical Interaction Of Nf3 With Si (Part Ii): Density Functional Calculation Studies, A. Endou, T. Little, A. Yamada, K. Teraishi, M. Kubo, Salai Ammal, A. Miyamoto, M. Kitajima, F. Ohuchi
Chemical Interaction Of Nf3 With Si (Part Ii): Density Functional Calculation Studies, A. Endou, T. Little, A. Yamada, K. Teraishi, M. Kubo, Salai Ammal, A. Miyamoto, M. Kitajima, F. Ohuchi
Salai C. Ammal
No abstract provided.
Characterization Of The Catalytically Active Mn(Ii)-Loaded Arge-Encoded N-Acetyl-L-Ornithine Deacetylase From Escherichia Coli, Wade Mcgregor, Sabina Swierczek, Brian Bennett, Richard Holz
Characterization Of The Catalytically Active Mn(Ii)-Loaded Arge-Encoded N-Acetyl-L-Ornithine Deacetylase From Escherichia Coli, Wade Mcgregor, Sabina Swierczek, Brian Bennett, Richard Holz
Richard C. Holz
The catalytically competent Mn(II)-loaded form of the argE-encoded N-acetyl-l-ornithine deacetylase from Escherichia coli (ArgE) was characterized by kinetic, thermodynamic, and spectroscopic methods. Maximum N-acetyl-l-ornithine (NAO) hydrolytic activity was observed in the presence of one Mn(II) ion with k cat and K m values of 550 s−1 and 0.8 mM, respectively, providing a catalytic efficiency (k cat/K m) of 6.9 × 105 M−1 s−1. The ArgE dissociation constant (K d) for Mn(II) was determined to be 0.18 μM, correlating well with a value obtained by isothermal titration …
Kinetic And Spectroscopic Characterization Of The E134a- And E134d-Altered Dape-Encoded N-Succinyl-L,L-Diaminopimelic Acid Desuccinylase From Haemophilus Influenzae, Ryan Davis, David Bienvenue, Sabina Swierczek, Danuta Gilner, Lakshman Rajagopal, Brian Bennett, Richard Holz
Kinetic And Spectroscopic Characterization Of The E134a- And E134d-Altered Dape-Encoded N-Succinyl-L,L-Diaminopimelic Acid Desuccinylase From Haemophilus Influenzae, Ryan Davis, David Bienvenue, Sabina Swierczek, Danuta Gilner, Lakshman Rajagopal, Brian Bennett, Richard Holz
Richard C. Holz
Glutamate-134 (E134) is proposed to act as the general acid/base during the hydrolysis reaction catalyzed by the dapE-encoded N-succinyl-l,l-diaminopimelic acid desuccinylase (DapE) from Haemophilus influenzae. To date, no direct evidence has been reported for the role of E134 during catalytic turnover by DapE. In order to elucidate the catalytic role of E134, altered DapE enzymes were prepared in which E134 was substituted with an alanine and an aspartate residue. The Michaelis constant (K m) does not change upon substitution with aspartate but the rate of the reaction changes drastically in the following order: glutamate (100% activity), aspartate (0.09%), and alanine …
Polymer Gel Templating Of Free-Standing Inorganic Monoliths For Photocatalysis, Xiaojuan Fan, Honghan Fei, David Demaree, Daniel Brennan, Jessica St. John, Scott Oliver
Polymer Gel Templating Of Free-Standing Inorganic Monoliths For Photocatalysis, Xiaojuan Fan, Honghan Fei, David Demaree, Daniel Brennan, Jessica St. John, Scott Oliver
Xiaojuan Fan
We have developed a simple, low-cost process to fabricate free-standing porous metal oxide monoliths. Various swollen polymers and hydrogels possessing an open network structure are infiltrated with pure liquid metal alkoxide. Hydrolysis followed by chemical or thermal degradation of the polymer leads to bulk porous monoliths, TiO2 and SiO2 as initial examples. The titania solids were subsequently employed as photocatalysts under UV light and monitored for adsorption. The materials show efficient reusable photocatalytic ability as compared to pure-phase nanoparticle titanium oxide.
Steady-State Aerosol Distributions In The Extra-Tropical, Lower Stratosphere And The Processes That Maintain Them, J. Wilson, Shan-Hu Lee, J. Reeves, C. Brock, H. Jonsson, B. Lafleur, M. Loewenstein, J. Podolske, E. Atlas, K. Boering, G. Toon, D. Fahey, T. Bui, G. Diskin, F. Moore
Steady-State Aerosol Distributions In The Extra-Tropical, Lower Stratosphere And The Processes That Maintain Them, J. Wilson, Shan-Hu Lee, J. Reeves, C. Brock, H. Jonsson, B. Lafleur, M. Loewenstein, J. Podolske, E. Atlas, K. Boering, G. Toon, D. Fahey, T. Bui, G. Diskin, F. Moore
Shan-Hu Lee
Measurements of aerosol, N2O and OCS made in the Northern Hemisphere below 21 km altitude following the eruption of Pinatubo are presented and analyzed. After September 1999, the oxidation of OCS and sedimentation of particles in the extra-tropical overworld north of 45 N are found to maintain the aerosol in a steady state. This analysis empirically links precursor gas to aerosol abundance throughout this region. These processes are tracked with age-of-air which offers advantages over tracking as a function of latitude and altitude. In the extra-tropical, lowermost stratosphere, normalized volume distributions appear constant in time after the fall of 1999. …
Laboratory Studies Of H2so4/H2o Binary Homogeneous Nucleation From The So2+Oh Reaction: Evaluation Of The Experimental Setup And Preliminary Results, L. Young, D. Benson, F. Kameel, J. Pierce, H. Junninen, M. Kulmala, Shan-Hu Lee
Laboratory Studies Of H2so4/H2o Binary Homogeneous Nucleation From The So2+Oh Reaction: Evaluation Of The Experimental Setup And Preliminary Results, L. Young, D. Benson, F. Kameel, J. Pierce, H. Junninen, M. Kulmala, Shan-Hu Lee
Shan-Hu Lee
Binary homogeneous nucleation (BHN) of sulphuric acid and water (H2SO4/H2O) is one of the most important atmospheric nucleation processes, but laboratory observations of this nucleation process are very limited and there are also large discrepancies between different laboratory studies. The difficulties associated with these experiments include wall loss of H2SO4 and uncertainties in estimation of H2SO4 concentration ([H2SO4]) involved in nucleation. We have developed a new laboratory nucleation setup to study H2SO4/H2O BHN kinetics and provide relatively constrained [H2SO4] needed for nucleation. H2SO4 is produced from the SO2+OH→HSO3 reaction and OH radicals are produced from water vapor UV absorption. The …
Ternary Homogeneous Nucleation Of H2so4, Nh3, And H2o Under Conditions Relevant To The Lower Troposphere, D. Benson, J. Yu, A. Markovich, Shan-Hu Lee
Ternary Homogeneous Nucleation Of H2so4, Nh3, And H2o Under Conditions Relevant To The Lower Troposphere, D. Benson, J. Yu, A. Markovich, Shan-Hu Lee
Shan-Hu Lee
Ternary homogeneous nucleation (THN) of H2SO4, NH3 and H2O has been used to explain new particle formation in various atmospheric regions, yet laboratory measurements of THN have failed to reproduce atmospheric observations. Here, we report first laboratory observations of THN made under conditions relevant to the lower troposphere ([H2SO4] of 106–107 cm−3, [NH3] of 0.08–20 ppbv, and a temperature of 288 K). Our observations show that NH3 can enhance atmospheric H2SO4aerosol nucleation and the enhancement factor (EF) in nucleation rate (J) due to NH3 (the ratio of Jmeasured with vs. without NH3) increases linearly with increasing [NH3] and increases with …
The Effects Of Airmass History On New Particle Formation In The Free Troposphere: Case Studies, D. Benson, Li-Hao Young, Shan-Hu Lee, T. Campos, D. Rogers, J. Jensen
The Effects Of Airmass History On New Particle Formation In The Free Troposphere: Case Studies, D. Benson, Li-Hao Young, Shan-Hu Lee, T. Campos, D. Rogers, J. Jensen
Shan-Hu Lee
Recent aircraft studies showed that new particle formation (NPF) is very active in the free troposphere. And, these observations lead to a new question: when does NPF not occur? Here, we provide case studies to show how different meteorological parameters affect NPF in the upper troposphere, using the aerosol size distributions measured at latitudes from 18° N–52° N and altitudes up to 14 km during the NSF/NCAR GV Progressive Science Missions. About 95% of the total samples showed the NPF feature with median number concentrations of particles with diameters from 4 to 9 nm (N4–9), 288±199 cm−3, and the total …
A Reduced Model Of Cavitation Physics For Use In Sonochemistry, Brian Storey, Andrew Szeri
A Reduced Model Of Cavitation Physics For Use In Sonochemistry, Brian Storey, Andrew Szeri
Brian Storey
Sonochemistry involves focusing acoustic energy through cavitation bubbles to increase chemical activity. The violent bubble collapses lead to temperatures of several thousand kelvin, which drive chemical reactions. In previous work, we gave a detailed computational model of a single bubble collapse, taking into account phase change, mass diffusion, heat diffusion and chemical reactions. All of these phenomena are important in determining the conditions at collapse. The present work involves development of a much simpler model that includes all the physics relevant to the determination of the reaction products. Comparisons with the more detailed computations are made; the reduced model is …
Water Vapour, Sonoluminescence And Sonochemistry, Brian Storey, Andrew Szeri
Water Vapour, Sonoluminescence And Sonochemistry, Brian Storey, Andrew Szeri
Brian Storey
Sonoluminescence is the production of light from acoustically forced bubbles; sonochemistry is a related chemical processing technique. The two phenomena share a sensitive dependence on the liquid phase. The present work is an investigation of the fate and consequences of water vapour in the interior of strongly forced argon micro–bubbles. Due to the extreme nonlinearity of the volume oscillations, excess water vapour is trapped in the bubble during a rapid inertial collapse. Water vapour is prevented from exiting by relatively slow diffusion and non–equilibrium condensation at the bubble wall. By reducing the compression heating of the mixture and through primarily …
Dynamical Signature Of The Mott-Hubbard Transition In Ni(S,Se)(2), Yevgeniya Zastavker, Anke Husmann, Deborah Jin, Thomas Rosenbaum, X Yao, J Honig
Dynamical Signature Of The Mott-Hubbard Transition In Ni(S,Se)(2), Yevgeniya Zastavker, Anke Husmann, Deborah Jin, Thomas Rosenbaum, X Yao, J Honig
Yevgeniya V. Zastavker
The transition metal chalcogenide Ni(S,Se)2 is one of the few highly correlated, Mott-Hubbard systems without a strong first-order structural distortion that normally cuts off the critical behavior at the metal-insulator transition. The zero-temperature (T) transition was tuned with pressure, and significant deviations were found near the quantum critical point from the usual T1/2 behavior of the conductivity characteristic of electron-electron interactions in the presence of disorder. The transport data for pressure and temperature below 1 kelvin could be collapsed onto a universal scaling curve.