Open Access. Powered by Scholars. Published by Universities.®

Physical Sciences and Mathematics Commons™

Open Access. Powered by Scholars. Published by Universities.®

Physics Faculty Publications

Chemistry

Articles 1 - 23 of 23

Full-Text Articles in Physical Sciences and Mathematics

Environmental Modifications Of Atomic Properties: The Ground And 1s2p Excited States Of Compressed Helium, N. C. Pyper, T. C. Naginey, Colm T. Whelan Jan 2021

Environmental Modifications Of Atomic Properties: The Ground And 1s2p Excited States Of Compressed Helium, N. C. Pyper, T. C. Naginey, Colm T. Whelan

Physics Faculty Publications

Atoms remaining as recognizably distinct constituents of bulk condensed phases can have properties modified from those of the isolated species. Dense helium bubbles at high pressures are a common form of radiation damage degrading the mechanical and electrical properties of host materials. Detailed knowledge is critical for predicting their long term performance. Modifications of the ground and first singlet excited states of confined compressed helium are investigated using an entirely non-empirical theory based on the results of ab initio self-consistent field calculations with corrections for the effects of electron correlation. For finite sized portions representing bulk condensed fcc and bcc …

Go to article

An Annual Time Series Of Weekly Size-Resolved Aerosol Properties In The Megacity Of Metro Manila, Philippines, Connor Stahl, Melliza Templonuevo Cruz, Paola Angela Bañaga, Grace Betito, Rachel A. Braun, Mojtaba Azadi Aghdam, Maria Obiminda L. Cambaliza, Genevieve Rose Lorenzo, Alexander B. Macdonald, Preciosa Corazon Pabroa, John Robin Yee, James Bernard Simpas, Armin Sorooshian Jan 2020

An Annual Time Series Of Weekly Size-Resolved Aerosol Properties In The Megacity Of Metro Manila, Philippines, Connor Stahl, Melliza Templonuevo Cruz, Paola Angela Bañaga, Grace Betito, Rachel A. Braun, Mojtaba Azadi Aghdam, Maria Obiminda L. Cambaliza, Genevieve Rose Lorenzo, Alexander B. Macdonald, Preciosa Corazon Pabroa, John Robin Yee, James Bernard Simpas, Armin Sorooshian

Physics Faculty Publications

Size-resolved aerosol samples were collected in Metro Manila between July 2018 and October 2019. Two Micro-Orifice Uniform Deposit Impactors (MOUDI) were deployed at Manila Observatory in Quezon City, Metro Manila with samples collected on a weekly basis for water-soluble speciation and mass quantification. Additional sets were collected for gravimetric and black carbon analysis, including during special events such as holidays. The unique aspect of the presented data is a year-long record with weekly frequency of size-resolved aerosol composition in a highly populated megacity where there is a lack of measurements. The data are suitable for research to understand the sources, …

Go to article

Mini‐Review: The Promise Of Piezoelectric Polymers, Timothy D. Usher, Kimberley R. Cousins, Renwu Zhang, Stephen Ducharme Jul 2018

Mini‐Review: The Promise Of Piezoelectric Polymers, Timothy D. Usher, Kimberley R. Cousins, Renwu Zhang, Stephen Ducharme

Physics Faculty Publications

Recent advances provide new opportunities in the field of polymer piezoelectric materials. Piezoelectric materials provide unique insights to the fundamental understanding of the solid state. In addition, piezoelectric materials have a wide range of applications, representing billions of dollars of commercial applications. However, inorganic piezoelectric materials have limitations that polymer ferroelectric materials can overcome, if certain challenges can be addressed. This mini-review is a practical summary of the current research and future directions in the investigation and application of piezoelectric materials with an emphasis on polymeric piezoelectric materials. We will assume that the reader is well versed in the subject …

Go to article

Endothelial Nitric Oxide Synthase Oxygenase On Lipid Nanodiscs: A Nano-Assembly Reflecting Native-Like Function Of Enos, Ghaith Altawallbeh, Mohammad M. Haque, Kiril A. Streletzky, Dennis J. Stuehr, Mekki Bayachou Dec 2017

Endothelial Nitric Oxide Synthase Oxygenase On Lipid Nanodiscs: A Nano-Assembly Reflecting Native-Like Function Of Enos, Ghaith Altawallbeh, Mohammad M. Haque, Kiril A. Streletzky, Dennis J. Stuehr, Mekki Bayachou

Physics Faculty Publications

© 2017 Elsevier Inc. Endothelial nitric oxide synthase (eNOS) is a membrane-anchored enzyme. To highlight the potential role and effect of membrane phospholipids on the structure and activity of eNOS, we have incorporated the recombinant oxygenase subunit of eNOS into lipid nanodiscs. Two different size distribution modes were detected by multi-angle dynamic light scattering both for empty nanodiscs, and nanodiscs-bound eNOSoxy. The calculated hydrodynamic diameter for mode 1 species was 9.0 nm for empty nanodiscs and 9.8 nm for nanodisc bound eNOSoxy. Spectroscopic Griess assay was used to measure the enzymatic activity. Remarkably, the specific activity of nanodisc-bound eNOSoxy is …

Go to article

Recent Insights Into Nitrite Signaling Processes In Blood, Christine C. Helms, Xiaohua Liu, Daniel B. Kim-Shapiro Sep 2016

Recent Insights Into Nitrite Signaling Processes In Blood, Christine C. Helms, Xiaohua Liu, Daniel B. Kim-Shapiro

Physics Faculty Publications

Nitrite was once thought to be inert in human physiology. However, research over the past few decades has established a link between nitrite and the production of nitric oxide (NO) that is potentiated under hypoxic and acidic conditions. Under this new role nitrite acts as a storage pool for bioavailable NO. The NO so produced is likely to play important roles in decreasing platelet activation, contributing to hypoxic vasodilation and minimizing blood-cell adhesion to endothelial cells. Researchers have proposed multiple mechanisms for nitrite reduction in the blood. However, NO production in blood must somehow overcome rapid scavenging by hemoglobin in …

Go to article

Polyglutamine Aggregates Impair Lipid Membrane Integrity And Enhance Lipid Membrane Rigidity, Chian Sing Ho, Nawal K. Khadka, Fengyu She, Jianfeng Cai, Jianjun Pan Apr 2016

Polyglutamine Aggregates Impair Lipid Membrane Integrity And Enhance Lipid Membrane Rigidity, Chian Sing Ho, Nawal K. Khadka, Fengyu She, Jianfeng Cai, Jianjun Pan

Physics Faculty Publications

Lipid membranes are suggested as the primary target of amyloid aggregates. We study aggregates formed by a polyglutamine (polyQ) peptide, and their disruptive effect on lipid membranes. Using solution atomic force microscopy (AFM), we observe polyQ oligomers coexisting with short fibrils, which have a twisted morphology that likely corresponds to two intertwined oligomer strings. Fourier transform infrared spectroscopy reveals that the content of β-sheet enriched aggregates increases with incubation time. Using fluorescence microscopy, we find that exposure to polyQ aggregates results in deflated morphology of giant unilamellar vesicles. PolyQ aggregates induced membrane disruption is further substantiated by time-dependent calcein leakage …

Go to article

Tio2-Based Nanomaterials For Advanced Environmental And Energy-Related Applications, Xujie Lü, Baoyu Xia, Yefeng Yang, Hao Tang Jan 2016

Tio2-Based Nanomaterials For Advanced Environmental And Energy-Related Applications, Xujie Lü, Baoyu Xia, Yefeng Yang, Hao Tang

Physics Faculty Publications

No abstract provided.

Go to article

Beam-Energy Dependence Of Charge Separation Along The Magnetic Field In Au + Au Collisions At Rhic, L. Adamczyk, J. K. Adkins, G. Agakishiev, M. M. Aggarwal, Z. Ahammed, I. Alekseev, J. Alford, C. D. Anson, A. Aparin, D. Arkhipkin, E. C. Aschenauer, G. S. Averichev, A. Banerjee, D. R. Beavis, R. Bellwied, A. Bhasin, A. K. Bhati, P. Bhattarai, H. Bichsel, M. Zyzak, Et Al., Star Collaboration Jan 2014

Beam-Energy Dependence Of Charge Separation Along The Magnetic Field In Au + Au Collisions At Rhic, L. Adamczyk, J. K. Adkins, G. Agakishiev, M. M. Aggarwal, Z. Ahammed, I. Alekseev, J. Alford, C. D. Anson, A. Aparin, D. Arkhipkin, E. C. Aschenauer, G. S. Averichev, A. Banerjee, D. R. Beavis, R. Bellwied, A. Bhasin, A. K. Bhati, P. Bhattarai, H. Bichsel, M. Zyzak, Et Al., Star Collaboration

Physics Faculty Publications

Local parity-odd domains are theorized to form inside a quark-gluon plasma which has been produced in high-energy heavy-ion collisions. The local parity-odd domains manifest themselves as charge separation along the magnetic field axis via the chiral magnetic effect. The experimental observation of charge separation has previously been reported for heavy-ion collisions at the top RHIC energies. In this Letter, we present the results of the beam-energy dependence of the charge correlations in Au+Au collisions at midrapidity for center-of-mass energies of 7.7, 11.5, 19.6, 27, 39, and 62.4 GeV from the STAR experiment. After background subtraction, the signal gradually reduces with …

Go to article

Piezoelectric Microfiber Composite Actuators For Morphing Wings, Timothy Usher, Kenneth R. Ulibarri, Gilberto S. Camargo Jan 2013

Piezoelectric Microfiber Composite Actuators For Morphing Wings, Timothy Usher, Kenneth R. Ulibarri, Gilberto S. Camargo

Physics Faculty Publications

Morphing wing technologies provide expanded functionality in piloted and robotic aircraft, extending particular vehicle mission parameters as well as increasing the role of aviation in both military and civilian applications. However, realizing control surfaces that do not void the benefits of morphing wings presents challenges that can be addressed with microfiber composite actuators (MFCs). We present two approaches for realizing control surfaces. In one approach, flap-like structures are formed by bonding MFCs to each side of a metal substrate. In the other approach, MFCs are bonded directly to the wing. Counter intuitively, the flap approach resulted in larger voltage actuation …

Go to article

Chiral Magnetization Configurations In Magnetic Nanostructures In The Presence Of Dzyaloshinski-Moriya Interactions, Naoise Grisewood, John Eves, Timothy Usher, Hans-Benjamin Braun Jan 2012

Chiral Magnetization Configurations In Magnetic Nanostructures In The Presence Of Dzyaloshinski-Moriya Interactions, Naoise Grisewood, John Eves, Timothy Usher, Hans-Benjamin Braun

Physics Faculty Publications

Many low-dimensional systems, such as nanoscale islands, thin films, and multilayers, as well as bulk systems, such as multiferroics, are characterized by the lack of inversion symmetry, a fact that may give rise to a Dzyaloshinskii-Moriya (DM) interaction. For sufficient strength, the DM interaction will favor spiral spin configurations of definite chirality. In order to harness such systems for applications, it is important to understand the conditions under which these spiral spin configurations form and how they can be controlled via an external field. Here, we present exact solutions of the 1D magnetization profiles in such systems for arbitrary material …

Go to article

Local Structures Surrounding Zr In Nanostructurally Stabilized Cubic Zirconia: Structural Origin Of Phase Stability, Y. L. Soo, P. J. Chen, S. H. Huang, T. J. Shiu, T Y. Tsai, Y. H. Chow, Y. C. Lin, S. C, Weng, S. L. Chang, G. Wang, Chin Li Cheung, Renat F. Sabirianov, Wai-Ning Mei, Fereydoon Namavar, Hani Haider, Kevin L. Garvin, J. F. Lee, H. Y. Lee, P. P. Chu Jan 2008

Local Structures Surrounding Zr In Nanostructurally Stabilized Cubic Zirconia: Structural Origin Of Phase Stability, Y. L. Soo, P. J. Chen, S. H. Huang, T. J. Shiu, T Y. Tsai, Y. H. Chow, Y. C. Lin, S. C, Weng, S. L. Chang, G. Wang, Chin Li Cheung, Renat F. Sabirianov, Wai-Ning Mei, Fereydoon Namavar, Hani Haider, Kevin L. Garvin, J. F. Lee, H. Y. Lee, P. P. Chu

Physics Faculty Publications

Local environment surrounding Zr atoms in the thin films of nanocrystalline zirconia (ZrO2) has been investigated by using the extended x-ray absorption fine structure (EXAFS) technique. These films prepared by the ion beam assisted deposition exhibit long-range structural order of cubic phase and high hardness at room temperature without chemical stabilizers. The local structure around Zr probed by EXAFS indicates a cubic Zr sublattice with O atoms located on the nearest tetragonal sites with respect to the Zr central atoms, as well as highly disordered locations. Similar Zr local structure was also found in a ZrO2 nanocrystal …

Go to article

Local Effective Potential Theory: Nonuniqueness Of Potential And Wave Function, Viraht Sahni, Marlina Slamet, Xiao-Yin Pan May 2007

Local Effective Potential Theory: Nonuniqueness Of Potential And Wave Function, Viraht Sahni, Marlina Slamet, Xiao-Yin Pan

Physics Faculty Publications

In local effective potential energy theories such as the Hohenberg-Kohn-Sham density functional theory (HKS-DFT) and quantal density functional theory (Q-DFT) electronic systems in their ground or excited states are mapped to model systems of noninteracting fermions with equivalent density. From these models, the equivalent total energy and ionization potential are also obtained. This paper concerns the nonuniqueness of the local effective potential energy function of the model system in the mapping from a nondegenerate ground state, the nonuniqueness of the local effective potential energy function in the mapping from a nondegenerate excited state, and in the mapping to a model …

Go to article

Nonlinear Dynamics Of Piezoelectric High Displacement Actuators In Cantilever Mode, Timothy Usher, Alec Sim Jan 2005

Nonlinear Dynamics Of Piezoelectric High Displacement Actuators In Cantilever Mode, Timothy Usher, Alec Sim

Physics Faculty Publications

Experimental results of the nonlinear dynamic response of a piezoelectric high displacement actuator known as thin-layer composite unimorph ferroelectric driver and sensor were compared to a theoretical model, which utilizes the multiple scales method to connect the effective spring constant to higher-order stiffness constants c4 of the piezoelectric layer. This type of actuator has prestress gradients resulting from the manufacturing process that have been reported to play an important role in enhanced actuation. A value of c4=−4.7x1020 N/m2 was obtained for the higher-order lead zirconate titanate (PZT) stiffness coefficient, which is higher than other published results …

Go to article

Dielectric Properties And Maxwell-Wagner Relaxation Of Compounds Acu3ti4o12 (A=Ca,Bi2/3,Y2/3,La2/3), Jianjun Liu, Chun-Gang Duan, Wai-Ning Mei, Robert W. Smith, John R. Hardy Jan 2005

Dielectric Properties And Maxwell-Wagner Relaxation Of Compounds Acu3ti4o12 (A=Ca,Bi2/3,Y2/3,La2/3), Jianjun Liu, Chun-Gang Duan, Wai-Ning Mei, Robert W. Smith, John R. Hardy

Physics Faculty Publications

We have studied the frequency and temperature dependences of permittivity and impedance of the compounds ACu3Ti4O12 A=Ca, Bi2/3, Y2/3, La2/3 in the ranges of 10−1–106 Hz and −150–200 °C. All compounds investigated display similar dielectric properties. Specifically, they all have a Debye-like relaxation and their dielectric constants are independent of frequency and temperature over a wide range. They all have two electrical responses in impedance formalism, indicating that there are two distinct contributions. We attribute them to grains and grain boundaries in the ceramic samples and explain the dielectric behaviors by Maxwell-Wagner relaxation arising at the interfaces between grains and …

Go to article

Phase Transition In Single Crystal Cs2nb4o11, Jianjun Liu, E. P. Kharitonova, Chun-Gang Duan, Wai-Ning Mei, Robert W. Smith, John R. Hardy Jan 2005

Phase Transition In Single Crystal Cs2nb4o11, Jianjun Liu, E. P. Kharitonova, Chun-Gang Duan, Wai-Ning Mei, Robert W. Smith, John R. Hardy

Physics Faculty Publications

We studied temperature dependence of complex capacitance, impedance, and polarized Raman spectra of single crystal Cs2Nb4O11. First, we observed a sharp λ-shaped peak at 165 °C in the complex capacitance, then found drastic changes in the Raman spectra in the same temperature range. Utilizing the pseudosymmetry search of structure space group, we attributed the observed anomalies to a structural change from the room temperature orthorhombic Pnn2 to another orthorhombic Imm2. We also measured room temperature polarized Raman spectra in different symmetries of normal vibrations and assigned high wavenumber Raman bands to the …

Go to article

Large Dielectric Constant And Maxwell-Wagner Relaxation In Bi2/3cu3ti4o12, Jianjun Liu, Chun-Gang Duan, Wei-Guo Yin, Wai-Ning Mei, Robert W. Smith, John R. Hardy Jan 2004

Large Dielectric Constant And Maxwell-Wagner Relaxation In Bi2/3cu3ti4o12, Jianjun Liu, Chun-Gang Duan, Wei-Guo Yin, Wai-Ning Mei, Robert W. Smith, John R. Hardy

Physics Faculty Publications

We studied frequency and temperature dependences of impedance, electric modulus, and dielectric permittivity of Bi2/3Cu3Ti4O12 in the ranges of 10−1–106 Hz and −150–200 °C, respectively. We first observed two electrical responses in the impedance and modulus formalisms. Then we detected a Debye-like relaxation in the permittivity formalism. Most interestingly, we found that the large dielectric constant of Bi2/3Cu3Ti4O12 is independent of the temperature and frequency below 150°C. The results are interpreted in terms of a two-layer model with conducting grains partitioned from each other by poorly conducting grain boundaries. Using this model, we attributed the two electrical responses in impedance …

Go to article

Electronic Properties Of Nacdf3: A First-Principles Prediction, Chun-Gang Duan, Wai-Ning Mei, Jianjun Liu, Wei-Guo Yin, John R. Hardy, Robert W. Smith, M. J. Mehl, L. L. Boyer Jan 2004

Electronic Properties Of Nacdf3: A First-Principles Prediction, Chun-Gang Duan, Wai-Ning Mei, Jianjun Liu, Wei-Guo Yin, John R. Hardy, Robert W. Smith, M. J. Mehl, L. L. Boyer

Physics Faculty Publications

Based on first-principles total energy calculations, we predict that NaCdF3 could be formed in a ferroelectric crystal structure. Using a symmetry guided search with structure optimization, we found two ferroelectric structures, nearly degenerate in energy, competing for the ground state: a rhombohedral structure with space group R3c and an orthorhombic structure with space group Pna21. The energies of both structures are '60 meV lower than the sum of those of the constituents, NaF and CdF2, implying chemical stability.

Go to article

Superionicity In Na3Po4: A Molecular Dynamics Simulation, Wei-Guo Yin, Jianjun Liu, Chun-Gang Duan, Wai-Ning Mei, Robert W. Smith, John R. Hardy Jan 2004

Superionicity In Na3Po4: A Molecular Dynamics Simulation, Wei-Guo Yin, Jianjun Liu, Chun-Gang Duan, Wai-Ning Mei, Robert W. Smith, John R. Hardy

Physics Faculty Publications

Fast ionic conduction in solid Na3PO4 is studied by use of molecular dynamics simulation based on the modified Lu-Hardy approach. We obtain reasonable agreement with experiment for the structural transition and diffusion of the sodium ions. All the sodium ions are found to contribute comparably to the high ionic conductivity. The results of the simulation are discussed in terms of the relative magnitude of the two proposed transport mechanisms: percolation and paddle-wheel. It appears to us that the percolation mechanism dominates the sodium diffusion.

Go to article

Dielectric Permittivity And Electric Modulus In Bi2ti4o11, Jianjun Liu, Chun-Gang Duan, Wei-Guo Yin, Wai-Ning Mei, Robert W. Smith, John R. Hardy Aug 2003

Dielectric Permittivity And Electric Modulus In Bi2ti4o11, Jianjun Liu, Chun-Gang Duan, Wei-Guo Yin, Wai-Ning Mei, Robert W. Smith, John R. Hardy

Physics Faculty Publications

Frequency and temperature dependences of dielectric permittivity and electric modulus of pure and Ba-doped Bi2Ti4O11 were studied in the ranges of 1021–106 Hz and 2150–350 °C, respectively. We found that the antiferroelectric phase transition temperature of Bi2Ti4O11 decreases with Ba doping. In the permittivity studies, we also observed dielectric relaxation peaks shift to higher temperature with increasing frequency. Furthermore, in the electric modulus formalism, conducting peaks were uncovered above 150 °C in addition to the dielectric relaxation peak. We discussed the mechanisms for the dielectric relaxation and conduction processes based on TiO6 octahedra distortion and a space-charge model.

Go to article

Molecular Dynamics Simulation Of The Order- Disorder Phase Transition In Solid Nano2, Wei-Guo Yin, Chun-Gang Duan, Wai-Ning Mei, Jianjun Liu, Robert W. Smith, John R. Hardy Jan 2003

Molecular Dynamics Simulation Of The Order- Disorder Phase Transition In Solid Nano2, Wei-Guo Yin, Chun-Gang Duan, Wai-Ning Mei, Jianjun Liu, Robert W. Smith, John R. Hardy

Physics Faculty Publications

We present molecular dynamics simulations of solid NaNO2 using pair potentials with the rigid-ion model. The crystal potential surface is calculated by using an a priori method which integrates the ab initio calculations with the Gordon-Kim electron gas theory. This approach is carefully examined by using different population analysis methods and comparing the intermolecular interactions resulting from this approach with those from the ab initio Hartree-Fock calculations. Our numerics show that the ferroelectric-paraelectric phase transition in solid NaNO2 is triggered by rotation of the nitrite ions around the crystallographical c axis, in agreement with recent x-ray experiments @Gohda et al., …

Go to article

Polymorphous Transformations In Alkaline-Earth Silicates, Jianjun Liu, Chun-Gang Duan, Wai-Ning Mei, Robert W. Smith, John R. Hardy Mar 2002

Polymorphous Transformations In Alkaline-Earth Silicates, Jianjun Liu, Chun-Gang Duan, Wai-Ning Mei, Robert W. Smith, John R. Hardy

Physics Faculty Publications

Structural phase transitions in Ca2SiO4 and Sr2SiO4 are investigated by molecular dynamics simulations. The simulations are based on the potentials calculated from the Gordon–Kim modified electron gas formalism extended to molecular ions. We successfully reproduced the transition γ -α’H and β-α’L - α’H - α in Ca2SiO4, and the transition β-α’ in Sr2SiO4. We find that the α’L phase of Ca2SiO4 is an ax3b x c superstructure of the α’H phase, while the α’H phase …

Go to article

Order-Disorder Phase Transitions In Kno2 , Csno2, And Tlno2 Crystals: A Molecular Dynamics Study, Chun-Gang Duan, Wai-Ning Mei, Robert W. Smith, Jianjun Liu, M. M. Ossowski, John R. Hardy Jan 2001

Order-Disorder Phase Transitions In Kno2 , Csno2, And Tlno2 Crystals: A Molecular Dynamics Study, Chun-Gang Duan, Wai-Ning Mei, Robert W. Smith, Jianjun Liu, M. M. Ossowski, John R. Hardy

Physics Faculty Publications

The order-disorder phase transitions of KNO2 , CsNO2, and TlNO2 have been studied using parameter-free molecular dynamics simulation. It is found that the phase transitions in nitrites investigated are driven by the rotations of the NO2 2 ions about different axes together with displacements of cations and anions. We successfully reproduce the high-temperature phases of these nitrites, i.e., the NaCl-like structure for KNO2 and CsCl-like structure for Cs(Tl)NO2. Based on the investigation of the radial distribution function of the cations and anions, we explain why KNO2 and Cs(Tl)NO2 form quite different low-temperature phases.

Go to article

Molecular-Dynamics Study Of Phase Transitions In Alkali Azides, M. M. Ossowski, John R. Hardy, Robert W. Smith Dec 1999

Molecular-Dynamics Study Of Phase Transitions In Alkali Azides, M. M. Ossowski, John R. Hardy, Robert W. Smith

Physics Faculty Publications

An account is presented of our studies of the order-disorder phase transitions in KN3, RbN3, and CsN3. These are based on parameter-free interionic potentials based on the Gordon-Kim modified electron-gas formalism extended to molecular ions. We performed static structural relaxations and supercell molecular dynamics and predicted with reasonable accuracy the temperatures for the onset of the transitions. In particular, we address the question of how the N3- ions reorient to yield the transitions. We found the existence of NaCl-type high-temperature phases in disordered KN3 and RbN3 and argue that this …

Go to article