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Full-Text Articles in Physics

High Layer Uniformity Of 2-D Materials Surprisingly From Broad Features In Surface Electron Diffraction, Shen Chen, Michael Horn Von Hoegen, Patricia A. Thiel, Adam Kaminski, Benjamin Schrunk, Thanassis Speliotis, Edward Henry Conrad, Michael C. Tringides Sep 2020

High Layer Uniformity Of 2-D Materials Surprisingly From Broad Features In Surface Electron Diffraction, Shen Chen, Michael Horn Von Hoegen, Patricia A. Thiel, Adam Kaminski, Benjamin Schrunk, Thanassis Speliotis, Edward Henry Conrad, Michael C. Tringides

Chemistry Publications

Paradoxically a very broad diffraction background, named the Bell-Shaped-Component (BSC), has been established as a feature of graphene growth. Although the BSC has been present in the earlier literature it has been ignored. Recent diffraction studies as a function of electron energy have shown that the BSC is not related to scattering interference. The BSC is a very strong effect, but its origin is still unclear. Here, additional experiments are carried out as a function of temperature while monitoring changes in the intensity of different spots over the range that single-layer-graphene (SLG) grows. Quantitative fitting of the profiles shows that ...


Improved Antimicrobial Properties Of Silver Nanoparticles With Methylene Blue, Ermek Belekov Jul 2020

Improved Antimicrobial Properties Of Silver Nanoparticles With Methylene Blue, Ermek Belekov

Masters Theses & Specialist Projects

Photosensitizing agents are the cornerstone of photodynamic therapy (PDT) that play essential role in deactivation process of multidrug resistant pathogens and tumor treatments. In this work we studied a photosensitizing agent made from mixture of silver nanoparticles (Ag NPs) and methylene blue (MB) which possess improved important characteristics like high photostability and high singlet oxygen yield. Ag NPs were synthesized by pulsed laser ablation technique in different aqueous solutions like Polyvinylpyrrolidone (PVP), citrate and Deionized (DI) water. The synthesized Ag NPs were characterized in depth using with transmission electron microscopy (TEM), UVVisible (UV-Vis), and photoluminescence (PL) spectra. Ag NPs were ...


Non-Adiabatic Quantum Dynamics Of The Ultracold Li+Lina→ Li2+Na Chemical Reaction, B. K. Kendrick, M. Li, H. Li, S. Kotochigova, J. F.E. Croft, Balakrishnan Naduvalath Jun 2020

Non-Adiabatic Quantum Dynamics Of The Ultracold Li+Lina→ Li2+Na Chemical Reaction, B. K. Kendrick, M. Li, H. Li, S. Kotochigova, J. F.E. Croft, Balakrishnan Naduvalath

Chemistry and Biochemistry Faculty Publications

We report non-adiabatic dynamics of the Li+LiNa→Li2+Na chemical reaction at cold and ultracold temperatures employing accurate ab initio electronic potential energy surfaces in a quantum dynamics formulation employing a diabatic representation. Results are compared against those from a single adiabatic ground state potential energy surface and a universal model based on the long-range interaction potential. We discuss signatures of non-universal behavior in the total rate coefficients as well as strong non-adiabatic effects in the state-to-state rotationally resolved rate coefficients.


Testing A Thermodynamic Approach To Collective Animal Behavior In Laboratory Fish Schools, Julia A. Giannini, James G. Puckett Jun 2020

Testing A Thermodynamic Approach To Collective Animal Behavior In Laboratory Fish Schools, Julia A. Giannini, James G. Puckett

Physics and Astronomy Faculty Publications

Collective behaviors displayed by groups of social animals are observed frequently in nature. Understanding and predicting the behavior of complex biological systems is dependent on developing effective descriptions and models. While collective animal systems are characteristically nonequilibrium, we can employ concepts from equilibrium statistical mechanics to motivate the measurement of material-like properties in laboratory animal aggregates. Here, we present results from a new set of experiments that utilize high speed footage of two-dimensional schooling events, particle tracking, and projected static and dynamic light fields to observe and control the behavior of negatively phototaxic fish schools (Hemigrammus bleheri). First, we use ...


Structure Of Chalcogen Overlayers On Au(111): Density Functional Theory And Lattice-Gas Modeling, Da-Jiang Liu, James W. Evans, Peter Spurgeon, Patricia A. Thiel Jun 2020

Structure Of Chalcogen Overlayers On Au(111): Density Functional Theory And Lattice-Gas Modeling, Da-Jiang Liu, James W. Evans, Peter Spurgeon, Patricia A. Thiel

Chemistry Publications

Ordering of different chalcogens, S, Se, and Te, on Au(111) exhibit broad similarities but also some distinct features, which must reflect subtle differences in relative values of the long-range pair and many-body lateral interactions between adatoms. We develop lattice-gas (LG) models within a cluster expansion framework, which includes about 50 interaction parameters. These LG models are developed based on density functional theory (DFT) analysis of the energetics of key adlayer configurations in combination with the Monte Carlo (MC) simulation of the LG models to identify statistically relevant adlayer motifs, i.e., model development is based entirely on theoretical considerations ...


Physics 516: Electromagnetic Phenomena (Spring 2020), Philip C. Nelson May 2020

Physics 516: Electromagnetic Phenomena (Spring 2020), Philip C. Nelson

Department of Physics Papers

These course notes are made publicly available in the hope that they will be useful. All reports of errata will be gratefully received. I will also be glad to hear from anyone who reads them, whether or not you find errors: pcn@upenn.edu.


Vibration Overtone Hyperpolarizability Measured For H2, Rachel M. Ellis, David P. Shelton Apr 2020

Vibration Overtone Hyperpolarizability Measured For H2, Rachel M. Ellis, David P. Shelton

Physics & Astronomy Faculty Publications

The second hyperpolarizability (γ) of the H2 molecule was measured by gas-phase electric field induced second harmonic generation at the frequencies of the one-photon resonance for the 3–0 Q(J) overtone transitions (v, J = 0, J → 3, J for J = 0, 1, 2, and 3). The magnitude of the resonant contribution to γ was measured with 2% accuracy using the previously determined non-resonant γ for calibration. Pressure broadening and frequency shift for the transitions were also measured. A theoretical expression for the resonant vibrational γ contribution in terms of transition polarizabilities is compared to the observations. The measured γ ...


Similarities Between Insect Swarms And Isothermal Globular Clusters, Dan Gorbonos, Kasper Van Der Vaart, Michael Sinhuber, James G. Puckett, Andrew M. Reynolds, Nicholas T. Ouellette, Nir S. Gov Mar 2020

Similarities Between Insect Swarms And Isothermal Globular Clusters, Dan Gorbonos, Kasper Van Der Vaart, Michael Sinhuber, James G. Puckett, Andrew M. Reynolds, Nicholas T. Ouellette, Nir S. Gov

Physics and Astronomy Faculty Publications

Previous work has suggested that disordered swarms of flying insects can be well modeled as self-gravitating systems, as long as the “gravitational” interaction is adaptive. Motivated by this work, we compare the predictions of the classic, mean-field King model for isothermal globular clusters to observations of insect swarms. Detailed numerical simulations of regular and adaptive gravity allow us to expose the features of the swarms' density and velocity profiles that are due to long-range interactions and are captured by the King model phenomenology, and those that are due to adaptivity and short-range repulsion. Our results provide further support for adaptive ...


Fundamentals Of Au(111) Surface Dynamics: Coarsening Of 2d Au Islands, Peter M. Spurgeon, King C. Lai, Yong Han, James W. Evans, Patricia A. Thiel Feb 2020

Fundamentals Of Au(111) Surface Dynamics: Coarsening Of 2d Au Islands, Peter M. Spurgeon, King C. Lai, Yong Han, James W. Evans, Patricia A. Thiel

Chemistry Publications

Au(111) surfaces play a central role in many applications, yet studies of fundamental aspects of their dynamics are limited. Thus, using Scanning Tunneling Microscopy (STM) at 300 K, we analyze the coarsening of first-layer 2D Au islands directly on the Au(111) substrate, and also of second-layer 2D Au islands. Specifically, we monitor the decay of Au first-layer islands with areas of about 100-500 nm^2 in the vicinity of larger islands or extended step edges over a period of approximately 40 hours - the relevant time scale for this process. Experimentally observed behavior is captured by analytic theory for ...


Adsorption, Intercalation, Diffusion, And Adhesion Of Cu At The 2h−Mos2 (0001) Surface From First-Principles Calculations, Yong Han, Michael C. Tringides, James W. Evans, Patricia A. Thiel Feb 2020

Adsorption, Intercalation, Diffusion, And Adhesion Of Cu At The 2h−Mos2 (0001) Surface From First-Principles Calculations, Yong Han, Michael C. Tringides, James W. Evans, Patricia A. Thiel

Chemistry Publications

Study of the adsorption of a transition metal on the surface of a layered material and the possible subsequent intercalation into that layered material is of fundamental interest and potential technological importance. In the present work, we choose the transition metal Cu as the adsorbate or intercalant and 2H-MoS2 as the layered material. Energetics are calculated characterizing four of the most basic surface and interfacial phenomena: adsorption, intercalation, diffusion, and adhesion. Using first-principles density functional theory (DFT), we find that intercalating a Cu atom into the van der Waals (vdW) gap below the MoS2 (0001) surface is 0.665 eV ...


Unusual Effect Of Iodine Ions On The Self-Assembly Of Poly(Ethylene Glycol)-Capped Gold Nanoparticles, Wenjie Wang, Hyeong Jin Kim, Wei Bu, Surya Mallapragada, David Vaknin Jan 2020

Unusual Effect Of Iodine Ions On The Self-Assembly Of Poly(Ethylene Glycol)-Capped Gold Nanoparticles, Wenjie Wang, Hyeong Jin Kim, Wei Bu, Surya Mallapragada, David Vaknin

Chemical and Biological Engineering Publications

We use synchrotron X-ray reflectivity and grazing incidence small-angle X-ray scattering to investigate the surface assembly of the polyethylene glycol (PEG) grafted gold nanoparticles (PEG-AuNPs) induced by different salts. We find that NaCl and CsCl behave as many other electrolytes, namely drive the PEG-AuNPs to the vapor/suspension interface to form a layer of single particle depth and organize them into very high quality two-dimensional (2D) hexagonal crystals. By contrast, NaI induces the migration of PEG-AuNPs to the aqueous surface at much higher surface densities than the other salts (at similar concentrations). The resulting 2D ordering at moderate NaI concentrations ...


Agenda, Revised, Shubha Tewari Jan 2020

Agenda, Revised, Shubha Tewari

Science and Engineering Saturday Seminars

Materials from the seminars. The agenda was revised to include online sessions due to the Covid-19 pandemic.


Crystal Structure Of Thermus Thermophilus Methylenetetrahydrofolate Dehydrogenase And Determinants Of Thermostability, Fernando Maiello, Gloria Gallo, Camila Coelho, Fernanda Sucharski, Leon Hardy, Martin Würtele Jan 2020

Crystal Structure Of Thermus Thermophilus Methylenetetrahydrofolate Dehydrogenase And Determinants Of Thermostability, Fernando Maiello, Gloria Gallo, Camila Coelho, Fernanda Sucharski, Leon Hardy, Martin Würtele

Faculty Publications

The elucidation of mechanisms behind the thermostability of proteins is extremely important both from the theoretical and applied perspective. Here we report the crystal structure of methylenetetrahydrofolate dehydrogenase (MTHFD) from Thermus thermophilus HB8, a thermophilic model organism. Molecular dynamics trajectory analysis of this protein at different temperatures (303 K, 333 K and 363 K) was compared with homologous proteins from the less temperature resistant organism Thermoplasma acidophilum and the mesophilic organism Acinetobacter baumannii using several data reduction techniques like principal component analysis (PCA), residue interaction network (RIN) analysis and rotamer analysis. These methods enabled the determination of important residues for ...


Physical Models Of Living Systems 2nd Ed, New Chapter: Random Walks On An Energy Landscape, Philip C. Nelson Jan 2020

Physical Models Of Living Systems 2nd Ed, New Chapter: Random Walks On An Energy Landscape, Philip C. Nelson

Department of Physics Papers

This chapter extends the first edition of Physical Models of Living Systems (WH Freeman 2015). This preliminary version is made freely available as-is in the hope that it will be useful.


Studying Vapor-Liquid Transition Using A Generalized Ensemble, Deepti Ballal, Qing Lu, Muralikrishna Raju, Xueyu Song Oct 2019

Studying Vapor-Liquid Transition Using A Generalized Ensemble, Deepti Ballal, Qing Lu, Muralikrishna Raju, Xueyu Song

Ames Laboratory Accepted Manuscripts

Homogeneous vapor-liquid nucleation is studied using the generalized Replica Exchange Method (gREM). The generalized ensemble allows the study of unstable states that cannot directly be studied in the canonical ensemble. Along with replica exchange, this allows for efficient sampling of the multiple states in a single simulation. Statistical Temperature Weighted Histogram Analysis Method is used for postprocessing to get a continuous free energy curve from bulk vapor to bulk liquid. gREM allows the study of planar, cylindrical, and spherical interfaces in a single simulation. The excess Gibbs free energy for the formation of a spherical liquid droplet in vapor for ...


A Comprehensive Assessment Of The Low-Temperature Thermal Properties And Thermodynamic Functions Of Ceo2, Tyler D. Morrison, Elizabeth Sooby Wood, Phillippe F. Weck, Eunja Kim, Sung Oh Woo, Andrew T. Nelson, Donald G. Naugle Jul 2019

A Comprehensive Assessment Of The Low-Temperature Thermal Properties And Thermodynamic Functions Of Ceo2, Tyler D. Morrison, Elizabeth Sooby Wood, Phillippe F. Weck, Eunja Kim, Sung Oh Woo, Andrew T. Nelson, Donald G. Naugle

Physics & Astronomy Faculty Publications

Reported is an experimental and computational investigation of the low temperature heat capacity, thermodynamic functions, and thermal conductivity of stoichiometric, polycrystalline CeO2. The experimentally measured heat capacity at T... (See full abstract in article).


Linear-Scaling Ab Initio Simulations Of Spin Diffusion In Rotating Solids, Frédéric A. Perras, Marek Pruski Jul 2019

Linear-Scaling Ab Initio Simulations Of Spin Diffusion In Rotating Solids, Frédéric A. Perras, Marek Pruski

Ames Laboratory Accepted Manuscripts

We investigated the utility of locally restricting the basis sets involved in low-order correlations in Liouville space (LCL) calculations of spin diffusion. Using well-known classical models of spin diffusion, we describe a rationale for selecting the optimal basis set for such calculations. We then show that the use of these locally restricted basis sets provides the same computational accuracy as the full LCL set while reducing the computational time by several orders of magnitude. Speeding up the calculations also enables us to use higher maximum spin orders and increase the computational accuracy. Furthermore, unlike exact and full LCL calculations, locally ...


Response To “Comment On ‘Theoretical Prediction Of Crystallization Kinetics Of A Supercooled Lennard-Jones Fluid’” [J.Chem.Phys. 151, 017101 (2019)], K. G. S. H. Gunawardana, Xueyu Song Jul 2019

Response To “Comment On ‘Theoretical Prediction Of Crystallization Kinetics Of A Supercooled Lennard-Jones Fluid’” [J.Chem.Phys. 151, 017101 (2019)], K. G. S. H. Gunawardana, Xueyu Song

Chemistry Publications

The Classical Nucleation Theory (CNT) describes the Gibbs free energy cost to create a crystallite of N atoms out of a metastable phase as follows:

ΔG = −N|Δμ| + γA. (1)

The first term gives the Gibbs free energy cost to create a crystallite of N atoms in its bulk phase. The term Δμ = μc − μl is the thermodynamic driving force, where μc and μl are the chemical potentials of bulk crystal and liquid phases. The second part is the contribution from the solid-liquid interface, where γ is the solid-liquid interfacial free energy and A is the area of the interface ...


Magnetic Borophenes From An Evolutionary Search, Meng-Hong Zhu, Xiao-Ji Weng, Guoying Gao, Shuai Dong, Ling-Fang Lin, Wei-Hua Wang, Qiang Zhu, Artem R. Oganov, Xiao Dong, Yongjun Tian, Xiang-Feng Zhou, Hui-Tian Wang May 2019

Magnetic Borophenes From An Evolutionary Search, Meng-Hong Zhu, Xiao-Ji Weng, Guoying Gao, Shuai Dong, Ling-Fang Lin, Wei-Hua Wang, Qiang Zhu, Artem R. Oganov, Xiao Dong, Yongjun Tian, Xiang-Feng Zhou, Hui-Tian Wang

Physics & Astronomy Faculty Publications

A computational methodology based on ab initio evolutionary algorithms and spin-polarized density functional theory was developed to predict two-dimensional magnetic materials. Its application to a model system borophene reveals an unexpected rich magnetism and polymorphism. A metastable borophene with nonzero thickness is an antiferromagnetic semiconductor from first-principles calculations, and can be further tuned into a half-metal by finite electron doping. In this borophene, the buckling and coupling among three atomic layers are not only responsible for magnetism, but also result in an out-of-plane negative Poisson's ratio under uniaxial tension, making it the first elemental material possessing auxetic and magnetic ...


Characteristics Of Sulfur Atoms Adsorbed On Ag(100), Ag(110), And Ag(111) As Probed With Scanning Tunneling Microscopy: Experiment And Theory, Peter M. Spurgeon, Da-Jiang Liu, Holly Walen, Junepyo Oh, Hyun Jin Yang, Yousoo Kim, Patricia A. Thiel May 2019

Characteristics Of Sulfur Atoms Adsorbed On Ag(100), Ag(110), And Ag(111) As Probed With Scanning Tunneling Microscopy: Experiment And Theory, Peter M. Spurgeon, Da-Jiang Liu, Holly Walen, Junepyo Oh, Hyun Jin Yang, Yousoo Kim, Patricia A. Thiel

Chemistry Publications

In this paper, we report that S atoms on Ag(100) and Ag(110) exhibit a distinctive range of appearances in scanning tunneling microscopy (STM) images, depending on the sample bias voltage, VS. Progressing from negative to positive VS, the atomic shape can be described as a round protrusion surrounded by a dark halo (sombrero) in which the central protrusion shrinks, leaving only a round depression. This progression resembles that reported previously for S atoms on Cu(100). We test whether DFT can reproduce these shapes and the transition between them, using a modified version of the Lang–Tersoff–Hamann ...


Seeing Eye To Eye: A Machine Learning Approach To Automated Saccade Analysis, Maigh Attre May 2019

Seeing Eye To Eye: A Machine Learning Approach To Automated Saccade Analysis, Maigh Attre

Honors Scholar Theses

Abnormal ocular motility is a common manifestation of many underlying pathologies particularly those that are neurological. Dynamics of saccades, when the eye rapidly changes its point of fixation, have been characterized for many neurological disorders including concussions, traumatic brain injuries (TBI), and Parkinson’s disease. However, widespread saccade analysis for diagnostic and research purposes requires the recognition of certain eye movement parameters. Key information such as velocity and duration must be determined from data based on a wide set of patients’ characteristics that may range in eye shapes and iris, hair and skin pigmentation [36]. Previous work on saccade analysis ...


Highly Efficient And Stable P-Type Zno Nanowires With Piezotronic Effect For Photoelectrochemical Water Splitting, Chang Cao, Xinxin Xie, Yamei Zeng, Shaohua Shi, Guizhen Wang, Liang Yang, Cai-Zhuang Wang, Shiwei Lin May 2019

Highly Efficient And Stable P-Type Zno Nanowires With Piezotronic Effect For Photoelectrochemical Water Splitting, Chang Cao, Xinxin Xie, Yamei Zeng, Shaohua Shi, Guizhen Wang, Liang Yang, Cai-Zhuang Wang, Shiwei Lin

Ames Laboratory Accepted Manuscripts

Unremitting efforts have been made to develop high-performance photoelectrochemical (PEC) water-splitting system to produce clean hydrogen fuel using sunlight. In this work, a novel way, combining highly-ordered nanowires (NWs) structure and piezotronic effect of p-type ZnO has been demonstrated to dramatically enhance PEC hydrogen evolution performance. Systematic characterizations indicate that the Sb atoms uniformly dope into ZnO NWs and substitute Zn sites with the introduction of two zinc vacancies to form the shallow acceptor SbZn–2VZn complex. Detailed synchrotron-based X-ray absorption near-edge structure (XANES) experiments in O K-edge and Zn L-edge further confirm the formation of the complex, and theoretical ...


Quantification Of Contrast-Enhanced Ultrasound, Joseph Pathoulas Apr 2019

Quantification Of Contrast-Enhanced Ultrasound, Joseph Pathoulas

All College Thesis Program, 2016-2019

The aim of this experiment was to investigate the effect of manipulating ultrasound scanner settings on time-intensity curve parameters in a tube perfusion phantom system using contrast-enhanced ultrasound imaging. Imaging was performed using a Philips LOGIQ E9 ultrasound scanner equipped with a C1-6VN transducer and utilized two different microbubble contrast agents: Definity and Lumason. The ultrasound scanner settings manipulated included: gain, dynamic range, and frequency. Additionally, relative microbubble concentration, microbubble type, and perfusion flow rate were manipulated. Four time-intensity curve parameters (time to peak, area under curve, gradient, peak intensity) were measured from linearized pixel data. Time to peak was ...


Mg Assisted Flux Growth And Characterization Of Single Crystalline Sm2co17, Tej Nath Lamichhane, Qisheng Lin, Valentin Taufour, Andriy Palasyuk, Tribhuwan Pandey, David Parker, Sergey L. Bud’Ko, Paul C. Canfield Mar 2019

Mg Assisted Flux Growth And Characterization Of Single Crystalline Sm2co17, Tej Nath Lamichhane, Qisheng Lin, Valentin Taufour, Andriy Palasyuk, Tribhuwan Pandey, David Parker, Sergey L. Bud’Ko, Paul C. Canfield

Ames Laboratory Accepted Manuscripts

This paper presents details of Mg-assisted flux growth of Sm2Co17 single crystals in a Ta crucible well below the melting temperature of binary Sm2Co17. Both the crushed single crystalline powder x-ray diffraction (XRD) and single crystalline XRD data revealed the Th2Zn17 type rhombohedral(R-3m) crystal structure. Ta atom is found to be statistically replacing the Co-Co dumbbell with its position being at the center of the dumbbell. The Curie temperature of our lightly Mg and Ta doped Sm2Co17 sample is determined to be ∼1100 K using method of generalized Bloch law fitting of easy axis spontaneous magnetization data.


Three-Dimensional Time-Resolved Trajectories From Laboratory Insect Swarms, Michael Sinhuber, Kasper Van Der Vaart, Rui Ni, James G. Puckett, Douglas H. Kelley, Nicholas T. Ouellette Mar 2019

Three-Dimensional Time-Resolved Trajectories From Laboratory Insect Swarms, Michael Sinhuber, Kasper Van Der Vaart, Rui Ni, James G. Puckett, Douglas H. Kelley, Nicholas T. Ouellette

Physics and Astronomy Faculty Publications

Aggregations of animals display complex and dynamic behaviour, both at the individual level and on the level of the group as a whole. Often, this behaviour is collective, so that the group exhibits properties that are distinct from those of the individuals. In insect swarms, the motion of individuals is typically convoluted, and swarms display neither net polarization nor correlation. The swarms themselves, however, remain nearly stationary and maintain their cohesion even in noisy natural environments. This behaviour stands in contrast with other forms of collective animal behaviour, such as flocking, schooling, or herding, where the motion of individuals is ...


A Theoretical Model Of Underground Dipole Antennas For Communications In Internet Of Underground Things, Abdul Salam, Mehmet C. Vuran, Xin Dong, Christos Argyropoulos, Suat Irmak Feb 2019

A Theoretical Model Of Underground Dipole Antennas For Communications In Internet Of Underground Things, Abdul Salam, Mehmet C. Vuran, Xin Dong, Christos Argyropoulos, Suat Irmak

Faculty Publications

The realization of Internet of Underground Things (IOUT) relies on the establishment of reliable communication links, where the antenna becomes a major design component due to the significant impacts of soil. In this paper, a theoretical model is developed to capture the impacts of change of soil moisture on the return loss, resonant frequency, and bandwidth of a buried dipole antenna. Experiments are conducted in silty clay loam, sandy, and silt loam soil, to characterize the effects of soil, in an indoor testbed and field testbeds. It is shown that at subsurface burial depths (0.1-0.4m), change in soil ...


Fluorine Chemistry At Extreme Conditions: Possible Synthesis Of Hgf4, Michael G. Pravica, Sarah Schyck, Blake Harris, Petrika Cifligu, Eunja Kim, Brant Billinghurst Feb 2019

Fluorine Chemistry At Extreme Conditions: Possible Synthesis Of Hgf4, Michael G. Pravica, Sarah Schyck, Blake Harris, Petrika Cifligu, Eunja Kim, Brant Billinghurst

Physics & Astronomy Faculty Publications

By irradiating a pressurized mixture of a fluorine-bearing compound (XeF2XeF2) and HgF2HgF2 with synchrotron hard x-rays ... (See full text for complete abstract)


Fundamental Limits Of Measuring Single-Molecule Rotational Mobility, Oumeng Zhang, Matthew D. Lew Feb 2019

Fundamental Limits Of Measuring Single-Molecule Rotational Mobility, Oumeng Zhang, Matthew D. Lew

Electrical & Systems Engineering Publications and Presentations

Various methods exist for measuring molecular orientation, thereby providing insight into biochemical activities at nanoscale. Since fluorescence intensity and not electric field is detected, these methods are limited to measuring even-order moments of molecular orientation. However, any measurement noise, for example photon shot noise, will result in nonzero measurements of any of these even-order moments, thereby causing rotationally-free molecules to appear to be partially constrained. Here, we build a model to quantify measurement errors in rotational mobility. Our theoretical framework enables scientists to choose the optimal single-molecule orientation measurement technique for any desired measurement accuracy and photon budget.


Shedding Light On The Atomic-Scale Structure Of Amorphous Silica–Alumina And Its Brønsted Acid Sites, Frédéric A. Perras, Zichun Wang, Takeshi Kobayashi, Alfons Baiker, Jun Huang, Marek Pruski Jan 2019

Shedding Light On The Atomic-Scale Structure Of Amorphous Silica–Alumina And Its Brønsted Acid Sites, Frédéric A. Perras, Zichun Wang, Takeshi Kobayashi, Alfons Baiker, Jun Huang, Marek Pruski

Ames Laboratory Accepted Manuscripts

In spite of the widespread applications of amorphous silica–aluminas (ASAs) in many important industrial chemical processes, their high-resolution structures have remained largely elusive. Specifically, the lack of long-range ordering in ASA precludes the use of diffraction methods while NMR spectroscopy has been limited by low sensitivity. Here, we use conventional as well as DNP-enhanced 29Si–29Si, 27Al–27Al, and 29Si–27Al solid-state NMR experiments to shed light on the ordering of atoms in ASAs prepared by flame-spray-pyrolysis. These experiments, in conjunction with a novel Monte Carlo-based approach to simulating RESPDOR dephasing curves, revealed that ASA materials obey Loewenstein's ...


Kinetics Of The Γ–Δ Phase Transition In Energetic Nitramine-Octahydro-1,3,5,7-Tetranitro-1,3,5,7-Tetrazocine, P. Bowlan, B. F. Henson, L. Smilowitz, Valery I. Levitas, N. Suvorova, D. Oschwald Jan 2019

Kinetics Of The Γ–Δ Phase Transition In Energetic Nitramine-Octahydro-1,3,5,7-Tetranitro-1,3,5,7-Tetrazocine, P. Bowlan, B. F. Henson, L. Smilowitz, Valery I. Levitas, N. Suvorova, D. Oschwald

Aerospace Engineering Publications

The solid, secondary explosive nitramine-octahydro-1,3,5,7-tetranitro-1,3,5,7 or HMX has four different stable polymorphs which have different molecular conformations, crystalline structures, and densities, making structural phase transitions between these nontrivial. Previous studies of the kinetics of the βδ HMX structural transition found this to happen by a nucleation and growth mechanism, where growth was governed by the heat of fusion, or melting, even though the phase transition temperature is more than 100 K below the melting point. A theory known as virtual melting could easily justify this since the large volume difference in the two ...