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Call For Abstracts - Resrb 2019, July 8-9, Wrocław, Poland, Wojciech M. Budzianowski

Wojciech Budzianowski

No abstract provided.

Hyperpolarization Of Silicon Nanoparticles With Tempo Radicals, Jingzhe Hu, Nicholas Whiting, Pratip Bhattacharya

Nicholas Whiting

Removal Of Chlorine From Chlorine-Nitrogen Mixture In A Film Of Liquid Water, Sarwan S. Sandhu

Sarwan S. Sandhu

In industry there are many examples of absorption of a gas with or without chemical reaction in the liquid phase. In physical absorption, a particular gaseous component is removed from a gas mixture due to its larger solubility in the liquid phase solvent. The removal of butane and pentane from a refinery gas mixture by a heavy oil in the liquid phase is an example of physical absorption. In absorption with chemical reaction, the gaseous component to be removed transfers across the gas-liquid interface due to a difference in the bulk chemical potentials or concentrations in the two phases. The …

Simulation Model Of An Automatic Commercial Ice Machine, Haithem Murgham, David Myszka, Vijay Bahel, Rajan Rajendran, Kurt Knapke, Suresh Shivashankar, Kyaw Wynn

David Myszka

Automatic commercial ice-making machines that produce a batch of cube ice at regular intervals are known as “cubers." Such machines are commonly used in food service, food preservation, hotel, and health service industries. The machines are typically rated for the weight of ice produced over a 24-hour period at ambient air temperatures of 90°F and water inlet temperature of 70°F.

These cubers typically utilize an air-cooled, vapor-compression cycle to freeze circulating water flowing over an evaporator grid. Once a sufficient amount ice is formed, a valve switches to enable a harvest mode, where the compressor’s discharge gas is routed into …

Retardation Of Bulk Water Dynamics By Disaccharide Osmolytes.Pdf, Nimesh Shukla

Nimesh Shukla

No abstract provided.

Characterization Of Physical, Thermal And Spectroscopic Properties Of Biofield Energy Treated P-Phenylenediamine And P-Toluidine, Mahendra Kumar Trivedi, Alice Branton, Dahryn Trivedi, Gopal Nayak, Ragini Singh, Snehasis Jana

Mahendra Kumar Trivedi

Fine‐Structure Mixing Within The Zn(43pj) Multiplet By Collisions With The Noble Gases, Xianming Han, J. F. Kelly

Xianming Han

Measurements of rate coefficients for intramultiplet state transfer of Zn(4 ³ P ₁→4 ³ P _J’) by collisions with the rare gases are presented. The state‐to‐state binary rate coefficients are derived from least‐squares fittings of the time‐resolved triexponential behavior of the 4 ³ P ₁fluorescence. These rate coefficients were studied systematically over a temperature range of 690–1100 K in order to characterize the velocity dependence of the collisional coupling. The systematic behavior of the rate coefficients with varying temperature and noble gas species is qualitatively consistent with a nearly adiabatic coupling limit for noncrossing levels.

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 …

Modeling The Noble Metal/Tio2 (110) Interface With Hybrid Dft Functionals: A Periodic Electrostatic Embedded Cluster Model Study, Salai Ammal, Andreas Heyden

Salai C. Ammal

The interaction of Aun and Ptn (n=2,3) clusters with the stoichiometric and partially reduced rutile TiO2 (110) surfaces has been investigated using periodic slab and periodic electrostatic embedded cluster models. Compared to Au clusters, Pt clusters interact strongly with both stoichiometric and reduced TiO2 (110) surfaces and are able to enhance the reducibility of the TiO2 (110) surface, i.e., reduce the oxygen vacancy formation energy. The focus of this study is the effect of Hartree–Fock exchange on the description of the strength of chemical bonds at the interface of Au/Pt clusters and the TiO2 (110) surface. Hartree–Fock exchange helps describing …

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 …

Density Functional Theory Calculations Of Molecular Nitrogen On A Ruthenium Cluster, K. Shrivastavaa, Salai Ammal, H. Tsuruya, S. Takami, A. Endou, M. Kubo, K. Teraishi, A. Miyamoto, A. Ozaki

Salai C. Ammal

No abstract provided.

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, …

Π-Systems As Lithium/Hydrogen Bond Acceptors: Some Theoretical Observations, Salai Ammal, P. Venuvanalingam

Salai C. Ammal

Ab initio calculations at the Hartree–Fock and correlated levels and density functional theory calculations have been performed with 6-31++G(d,p) and 6-311++G(d,p)basis sets on LiF and HF complexes of benzene, ethylene, and acetylene. Complex binding energies have been corrected for basis set superposition error, and zero point energy corrections have been done on Hartree–Fock binding energies. Computed results indicate that the complexes exist in different conformations and among them those with π-lithium and π-hydrogen bonds are the most stable. π-lithium bonds are stronger than π-hydrogen bonds. The computed binding energies and geometry of HF complexes correlate well with the available experimental …

Electron Donor-Acceptor Complexes Of I2 With Diethyl Ether And Diethyl Sulphide. An Ab Initio Mo Study, Salai Ammal, S. Ananthavel, J. Chandrasekhar, P. Venuvanalingam, M. Hegde

Salai C. Ammal

No abstract provided.

Lithium Bonding Interaction In H2Cy⋯Lif (Y=O,S) Complexes: A Theoretical Probe, Salai Cheettu Ammal, P. Venuvanalingam, S. Pal

Salai C. Ammal

Ab initio calculations at 6-31++G(d,p) level have been done on H2CY⋯LiF (Y=O,S) complexes choosing ten possible orientations in each complex. The effect of correlation on complex binding energies has been studied via single point MP2 (full) calculations done on 6-31++G(d,p) geometry. Binding energies have been corrected for basis set superposition error. Frequency calculations confirm that H2CO⋯LiF and H2CS⋯LiF complexes have three and two stable forms, respectively. The most stable form in each complex has been found to have a strong lithium bonding interaction and a secondary hydrogen bondinginteraction. NBO analysis has revealed that in this form oxygen donates nσ lone …

Ultraviolet Photoelectron Spectroscopy Of Complexes Of Bromine With N-Donors In The Vapor Phase, S. Ananthavel, Salai Ammal, P. Venuvanalingam, J. Chandrasekhar, M. Hegde

Salai C. Ammal

No abstract provided.

Sucralose Destabilization Of Protein Structure, Christina M. Othon

Christina M Othon

Sucralose is a commonly employed artificial sweetener that behaves very differently than its natural disaccharide counterpart, sucrose, in terms of its interaction with biomolecules. The presence of sucralose in solution is found to destabilize the native structure of two model protein systems: the globular protein bovine serum albumin and an enzyme staphylococcal nuclease. The melting temperature of these proteins decreases as a linear function of sucralose concentration. We correlate this destabilization to the increased polarity of the molecule. The strongly polar nature is manifested as a large dielectric friction exerted on the excited-state rotational diffusion of tryptophan using time-resolved fluorescence …

Sucralose Destabilization Of Protein Structure.Pdf, Nimesh Shukla

Nimesh Shukla

No abstract provided.

Sucralose Destabilization Of Protein Structure, Lee Chen, Nimesh Shukla, Inha Cho, Erin F. Cohn, Erika A. Taylor, Christina M. Othon

Erika A. Taylor, Ph.D.

Sucralose is a commonly employed artificial sweetener that behaves very differently than its natural disaccharide counterpart, sucrose, in terms of its interaction with biomolecules. The presence of sucralose in solution is found to destabilize the native structure of two model protein systems: the globular protein bovine serum albumin and an enzyme staphylococcal nuclease. The melting temperature of these proteins decreases as a linear function of sucralose concentration. We correlate this destabilization to the increased polarity of the molecule. The strongly polar nature is manifested as a large dielectric friction exerted on the excited-state rotational diffusion of tryptophan using time-resolved fluorescence …

Spectroscopically Distinct Cobalt(Ii) Sites In Heterodimetallic Forms Of The Aminopeptidase From Aeromonas Proteolytica:  Characterization Of Substrate Binding, Brian Bennett, Richard Holz

Richard C. Holz

The Co(II)Zn(II)- and Zn(II)Co(II)-substituted derivatives of the aminopeptidase from Aeromonas proteolytica (AAP) were probed by EPR spectroscopy. EPR spectra of the high-spin S = ³/₂ Co(II) ions in [CoZn(AAP)] and [ZnCo(AAP)] indicated that each metal binding site provides a spectroscopically distinct signature. For [CoZn(AAP)], subtraction of EPR spectra recorded at pH 7.5 and 10 revealed that two species were present and that the relative contributions to each of the experimental spectra were pH-dependent. The first EPR species, predominant at lower pH values, was simulated as a relatively featureless axial signal with g_eff values of 2.20, 3.92, and …

1-Butaneboronic Acid Binding To Aeromonas Proteolytica Aminopeptidase:  A Case Of Arrested Development, Carin C. De Paola, Brian Bennett, Richard C. Holz, Dagmar Ringe, Gregory A. Petsko

Richard C. Holz

Hydrolases containing two metal ions connected by a bridging ligand catalyze reactions important in carcinogensis, tissue repair, post-translational modification, control and regulation of biochemical pathways, and protein degradation. The aminopeptidase from Aeromonas proteolytica serves as a paradigm for the study of such bridged bimetallic proteases since its three-dimensional structure is known to very high resolution and its catalytic reaction is amenable to spectroscopic examination. Herein, we report the X-ray crystal structure at 1.9 Å resolution of AAP complexed with 1-butaneboronic acid (BuBA). This structure suggests that this complex represents a snapshot of the proteolytic reaction in an arrested form between …

Epr Studies On The Mono- And Dicobalt(Ii)-Substituted Forms Of The Aminopeptidase From Aeromonas Proteolytica. Insight Into The Catalytic Mechanism Of Dinuclear Hydrolases, Brian Bennett, Richard C. Holz

Richard C. Holz

The structure and function of the prototypical dinuclear hydrolase, namely, the aminopeptidase from Aeromonas proteolytica (AAP), was probed by EPR spectroscopy of the mono- and dicobalt(II)-substituted derivatives. A new systematic protocol for the interpretation of Co(II) EPR spectra is described and the S = 3/2 spin states of the Co(II)-substituted forms of the enzyme have been characterized. This protocol allows the simulation of line shape using theoretically allowed geff values corresponding to an isotropic greal value. In addition, the gross distortion of EPR spectra of high-spin S = 3/2 Co(II) ions has been investigated, and the effects of saturation on …

Synthesis, Molecular Structure, And Reactivity Of Dinuclear Copper(Ii) Complexes With Carboxylate-Rich Coordination Environments, Richard Holz, John Bradshaw, Brian Bennett

Richard C. Holz

The dinucleating ligand N,N‘-(2-hydroxy-5-methyl-1,3-xylylene)bis(N-(carboxymethyl)glycine) (CH₃HXTA) has been used to synthesize the dinuclear Cu(II) bis(pyridine) complex Na[Cu₂(CH₃HXTA)(Py)₂]·1.5(1,4-dioxane) (Na(1)):  triclinic space group P1̄ (a = 12.550(3) Å, b = 13.413(3) Å, c = 13.540(4) Å, α = 117.12(2)°, β = 104.70 (2)°, and γ = 92.13(2)°). The structure shows two distinct distorted square pyramidal Cu(II) centers with each Cu(II) ion bound by two carboxylate oxygen atoms, one amine nitrogen atom, a phenolate oxygen atom, and one pyridine nitrogen atom. The Cu--Cu separation is 3.531 Å, …

Importance And Reliability Of Small Basis Set Ccsd(T) Corrections To Mp2 Binding And Relative Energies Of Water Clusters, Berhane Temelso, Carla Renner, George Shields

Berhane Temelso

MP2 describes hydrogen-bonded systems well, yet a higher-order electron correlation correction in the form of a CCSD(T) calculation is usually necessary to achieve benchmark quality energies. We evaluated the importance and reliability of small basis set CCSD(T) corrections to MP2(δCCSD(T)) both on the binding (ΔE) and relative (ΔΔE) MP2 energies for a large number of systems including four water dimer stationary points and 57 other clusters up to undecamers, (H2O)11. By comparing the MP2 energies with CCSD(T) and the explicitly correlated MP2-F12 energies with variants of CCSD(T)-F12 using different basis sets, we were able to establish that the correction to …

Structural Basis And Distal Effects Of Gag Substrate Coevolution In Drug Resistance To Hiv-1 Protease, Aysegul Ozen, Kuan-Hung Lin, Nese Yilmaz, Celia Schiffer

Celia A. Schiffer

Drug resistance mutations in response to HIV-1 protease inhibitors are selected not only in the drug target but elsewhere in the viral genome, especially at the protease cleavage sites in the precursor protein Gag. To understand the molecular basis of this protease-substrate coevolution, we solved the crystal structures of drug resistant I50V/A71V HIV-1 protease with p1-p6 substrates bearing coevolved mutations. Analyses of the protease-substrate interactions reveal that compensatory coevolved mutations in the substrate do not restore interactions lost due to protease mutations, but instead establish other interactions that are not restricted to the site of mutation. Mutation of a substrate …

Zespół Energii Odnawialnej I Zrównoważonego Rozwoju (Eozr), Wojciech M. Budzianowski

Wojciech Budzianowski

No abstract provided.

Heterogeneous Rotational Diffusion Of A Fluorescent Probe In Lipid Monolayers, Christina M. Othon

Christina M Othon

The rotational correlation time of the lipid probe 1-palmitoyl-2-{6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3-phosphocholine (NBD-PC) is measured using fluorescence anisotropy for two lipid species. We measure the rotational diffusion in a monolayer of 1,2-Didecanoyl-sn-glycero-3-phosphocholine (DPPC) which displays a phase transition at room temperature from the liquid expanded to the liquid-condensed phase. The constant rotational diffusion of the probe throughout the phase transition reflects the measurement of dynamics in only the liquid-expanded phase. We contrast the dynamic changes during this phase coexistence to the continuous density increase observed in 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) at room temperature. We observe a non-exponential decay of the probe diffusion consistent with heterogeneity …

Structure And Elasticity Of Lipid Membranes With Genistein And Daidzein Bioflavinoids Using X-Ray Scattering And Md Simulations., Mohit Raghunathan, Yuriy Zubovski, Richard Venable, Richard Pastor, John Nagle, Stephanie Tristram-Nagle

Prof. Stephanie Tristram-Nagle Ph.D.

This work reports the effects of the bioflavinoids genistein and daidzein on lipid bilayers as determined by volume measurements, X-ray scattering, and molecular dynamics simulations. The experimental and simulated total molecular volumes were found to be in outstanding agreement with each other before the addition of genistein and daidzein and also after their addition. Both bioflavinoids inserted into the hydrocarbon region of both DOPC and diphytanoylPC near the carbonyls of the lipids and both decreased the bilayer thicknesses. The long axes of both bioflavinoids were oriented nearly parallel to the plane of the bilayer with their carbonyl groups preferentially pointed …

Structure And Dynamics Of Model Systems: From Ferrofluids To Brain Membranes, Matthew A. Barrett

Matthew J. Barrett

Soft condensed matter systems are a very diverse and challenging subject to study. To understand the complex macro-properties of such systems one approach is to characterize the microscopic structure and dynamics. A powerful technique for determining micro and nanoscale properties is scattering of radiation sources. Light, electron and neutron scattering techniques provide insight into the complicated molecular structures and the processes happening on these small scales. We have used neutron and x-ray scattering techniques to determine structural and dynamical information from two different types of soft condensed matter systems. The microscopic nature of a cobalt magnetic fluid was studied using …

Escherichia Coli Heptosyltransferase I: Investigation Of Protein Dynamics Of A Gt-B Structural Enzyme, Erika A. Taylor, Daniel J. Czyzyk, Shreya S. Sawant, Carlos A. Ramirez-Mondragon

Erika A. Taylor, Ph.D.

Heptosyltransferase I (HepI), the enzyme responsible for the transfer of l-glycero-d-manno-heptose to a 3-deoxy-α-d-manno-oct-2-ulopyranosonic acid (Kdo) of the growing core region of lipopolysaccharide, is a member of the GT-B structural class of enzymes. Crystal structures have revealed open and closed conformations of apo and ligand-bound GT-B enzymes, implying that large-scale protein conformational dynamics play a role in their reaction mechanism. Here we report transient kinetic analysis of conformational changes in HepI reported by intrinsic tryptophan fluorescence and present the first real-time evidence of a GT-B enzyme undergoing a substrate binding-induced transition from an open to closed state prior to catalysis.