Article
Chemistry, Physical
Mark A. Blitz, Lavinia Onel, Struan H. Robertson, Paul W. Seakins
Summary: The reaction between CH radicals and H2 was investigated using laser flash photolysis and laser-induced fluorescence (LIF) at temperatures ranging from 298 K to 748 K and pressures of -5-100 Torr. Data analysis was needed to separate the CH LIF signal from background fluorescence, and the interference increased with temperature. This interference may have caused the anomalous pressure behavior reported in previous literature. The rate coefficient k1 showed complex behavior, and the kinetic data were combined with experimental data and literature thermochemistry to determine the rate coefficient of the reverse reaction, 3CH2 + H -> CH + H2.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Weimin Dong, Yingjie Sun, Biao Wang, Mengqi Zhu, Jing Li, Xinguang Xu, Jiyang Wang
Summary: The borate piezoelectric crystal BTBO was grown successfully using the TSSG method. It exhibits high longitudinal piezoelectric coefficient and resistivity, as well as good piezoelectric temperature stability, making it a potential candidate for piezoelectric applications.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Chemistry, Physical
Mallikarjun Madagalam, Mattia Bartoli, Michele Rosito, Nicola Blangetti, Marco Etzi Coller Pascuzzi, Elisa Padovano, Barbara Bonelli, Sandro Carrara, Alberto Tagliaferro
Summary: To deepen the understanding of electron transfer at the electrochemical interface, the performance of ZnxNi1-xFe2O4 (x = 0, 0.2, 0.4, 0.6, 0.8, 1) nanomaterials in electrochemical sensing was studied. Nanomaterials were synthesized using a simple autocombustion synthesis procedure. The ZnFe2O4 sensor showed the best performances in terms of rate constant, peak-to-peak separation, sensitivity, and detection limit. Nanomaterials energy bands mapping with the experimental redox potentials was performed to predict electron transfer. The importance of surface states/defects in the electron transfer mechanism was highlighted.
Article
Chemistry, Physical
Tamas Nemeth, Tym de Wild, Lorenz Gubler, Thomas Nauser
Summary: The stability of aromatic cation radicals is influenced by the electron density and pK(a) of aromatic compounds; BMPS and BPS both showed instability at pH 5, with the more electron-rich BMPS displaying lower degradation at pH 0; Ce(iii) and H2O2 can catalytically repair BMPS and BPS via one electron reduction at pH 0.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
A. Tsikritea, K. Park, P. Bertier, J. Loreau, T. P. Softley, B. R. Heazlewood
Summary: This study examines charge transfer reactions between two isotopologues of ammonia, NH3 and ND3, and two rare gas ions, Kr+ and Ar+, revealing an inverse kinetic isotope effect and limitations of capture theory models. The reactant and product potential energy surfaces constructed from high-level ab initio calculations show no energetically-accessible crossing points. Through a one-dimensional quantum-mechanical model, a possible explanation for the presence of inverse kinetic isotope effects in these systems is proposed.
Article
Materials Science, Characterization & Testing
Weiyang Huang, Guozheng Kang
Summary: In this study, a series of uniaxial cyclic tests were conducted on VHB 4910 dielectric elastomer to investigate its uniaxial ratchetting and its dependence on stress level, stress rate, peak/valley stress hold, and loading history. The results showed that VHB 4910 exhibited noticeable ratchetting behavior in the uniaxial stress-controlled cyclic tests, with higher applied stress levels and lower stress rates resulting in more remarkable ratchetting. Compared to pure-shear cyclic deformation, VHB 4910 had a lower apparent modulus and smaller dissipation during uniaxial cyclic deformation. Additionally, the presence of peak/valley stress hold and previous loading history also affected the uniaxial ratchetting of VHB 4910.
Article
Biochemistry & Molecular Biology
Dan Deng, Bingbing Suo, Wenli Zou
Summary: In this study, the phosphorescence mechanism of (E)-3-(((4-nitrophenyl)imino)methyl)-2H-thiochroman-4-olate-BF2 compound (S-BF2) was investigated theoretically, and it was found that the phosphorescence originates from the second triplet state (T-2) instead of the conventional first triplet state (T-1). Based on this finding, novel compounds were designed to enhance the phosphorescence efficiency by replacing substitute groups in S-BF2. This work provides guidance for the future design of high-efficiency green-emitting phosphors.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Engineering, Geological
Hongbo Du, Feng Dai, Mingdong Wei, Ang Li, Zelin Yan
Summary: The study finds that static confining pressure and dynamic loading rate enhance the load-carrying capacity of rocks, but the shear component limits the dynamic peak stress. With an increase in static confining pressure, the failure surface expands outward, while the compressive deformation modulus of rocks decreases with increasing shear component. The fragmentation behavior of rocks is restricted by static confining pressure and the shear component of dynamic loading, leading to a change in failure pattern as specimen inclination angle and static confining pressure increase.
ROCK MECHANICS AND ROCK ENGINEERING
(2021)
Article
Physics, Fluids & Plasmas
Subhajit Acharya, Biman Bagchi
Summary: Diffusion in a multidimensional energy surface with minima and barriers is studied using theory and simulations. The effect of noise and friction on diffusion is investigated, and it is found that diffusion exhibits a nonmonotonic friction dependence. The theoretical predictions agree with simulations in the high-friction limit but not so in the intermediate regime, which can be explained using modified random walk theory. The role of dimensionality and the effects of noise on coherence are also analyzed.
Article
Chemistry, Physical
Tao Xing, Tianchu Li, Yaming Yan, Shuming Bai, Qiang Shi
Summary: This study investigates the application of the imaginary time hierarchical equations of motion method for calculating real time quantum correlation functions. By deriving a new set of equations that decouple the imaginary time propagation and the calculation of auxiliary density operators, the calculation process is greatly simplified and different decomposition schemes can be explored. The applicability of the method is demonstrated through numerical examples.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Jerome J. Lacroix
Summary: Chemical systems evolve based on the frequency of interactions between their components, following a chemical law stating that the rate of interactions is proportional to the product of interactant concentrations. The coefficient of proportionality between interactant collision frequency and product of interactant concentrations varies based on homo-molecularity, a property defined as the number of identical interactants. To eliminate discrepancies between different types of chemical interactions, the product of interactant concentrations must be divided by the factorial of homo-molecularity.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Arkajit Mandal, Xinyang Li, Pengfei Huo
Summary: We theoretically demonstrate that the chemical reaction rate constant can be significantly suppressed by coupling molecular vibrations with an optical cavity, exhibiting both the collective coupling effect and the cavity frequency modification of the rate constant. When a reaction coordinate is strongly coupled to the solvent molecules, the reaction rate constant is reduced due to the dynamical caging effect. Moreover, we demonstrate that collectively coupling the solvent to the cavity can further enhance this dynamical caging effect, leading to additional suppression of the chemical kinetics.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Chongyang Zhao, Xinyou Ma, Xiangyu Wu, Ditte L. Thomsen, Veronica M. Bierbaum, Jing Xie
Summary: The study demonstrates that a single solvent molecule is able to alter the nucleophile in a gas-phase ion-molecule nucleophilic substitution reaction, reducing the reactivity and affecting the dynamics. This highlights the importance of dynamical effects of solvent molecules in chemical reactions.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Clayton R. Mulvihill, Yuri Georgievskii, Stephen J. Klippenstein
Summary: This paper investigates the quantitative descriptions of non-adiabatic transition rates at intermediate temperatures, focusing on the interplay between quantum effects and anharmonicity in the seam potential. The findings highlight the importance of quantum effects and anharmonicity in non-adiabatic reactions at intermediate temperatures.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Kevin M. Hickson, Somnath Bhowmick, Yury V. Suleimanov, Joao Brandao, Daniela V. Coelho
Summary: Experimental and theoretical study on gas-phase reactions between O(D-1) and H2O and O(D-1) and D2O at room temperature and below were conducted, revealing divergences between experimental and theoretical results at low temperatures, which require further discussion on potential origins.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Biophysics
Sam Walcott, Steffen Docken, Samantha P. Harris
BIOPHYSICAL JOURNAL
(2015)
Article
Biochemical Research Methods
Sam Walcott, Neil M. Kad
PLOS COMPUTATIONAL BIOLOGY
(2015)
Article
Multidisciplinary Sciences
Andrew T. Lombardo, Shane R. Nelson, M. Yusuf Ali, Guy G. Kennedy, Kathleen M. Trybus, Sam Walcott, David M. Warshaw
NATURE COMMUNICATIONS
(2017)
Correction
Biophysics
Sam Walcott, Dong-Hwee Kim, Denis Wirtz, Sean X. Sun
BIOPHYSICAL JOURNAL
(2012)
Article
Biophysics
Sam Walcott, David M. Warshaw, Edward P. Debold
BIOPHYSICAL JOURNAL
(2012)
Article
Biophysics
Edward P. Debold, Sam Walcott, Mike Woodward, Matthew A. Turner
BIOPHYSICAL JOURNAL
(2013)
Article
Cell & Tissue Engineering
Sam Walcott
CELLULAR AND MOLECULAR BIOENGINEERING
(2013)
Article
Physics, Fluids & Plasmas
Sam Walcott
Article
Multidisciplinary Sciences
Dong-Hwee Kim, Shyam B. Khatau, Yunfeng Feng, Sam Walcott, Sean X. Sun, Gregory D. Longmore, Denis Wirtz
SCIENTIFIC REPORTS
(2012)
Article
Multidisciplinary Sciences
Thomas Longyear, Sam Walcott, Edward P. Debold
SCIENTIFIC REPORTS
(2017)
Article
Cell Biology
Katelyn Jarvis, Mike Woodward, Edward P. Debold, Sam Walcott
JOURNAL OF MUSCLE RESEARCH AND CELL MOTILITY
(2018)
Article
Cell Biology
Christopher S. Newhard, Sam Walcott, Douglas M. Swank
AMERICAN JOURNAL OF PHYSIOLOGY-CELL PHYSIOLOGY
(2019)
Article
Multidisciplinary Sciences
Andrew T. Lombardo, Shane R. Nelson, Guy G. Kennedy, Kathleen M. Trybus, Sam Walcott, David M. Warshaw
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2019)
Article
Biochemistry & Molecular Biology
Katelyn J. Jarvis, Kaylyn M. Bell, Amy K. Loya, Douglas M. Swank, Sam Walcott
Summary: Muscle contraction is a complex biological process that spans multiple size scales, emphasizing the importance of developing multi-scale models to fully understand muscle function. The interaction between weakly-bound myosin and actin is crucial for the force response during muscle contraction, highlighting the significance of molecular measurements in predicting muscle behavior.
ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS
(2021)
Article
Biophysics
Calina A. Copos, Sam Walcott, Juan C. del Alamo, Effie Bastounis, Alex Mogilner, Robert D. Guyl
BIOPHYSICAL JOURNAL
(2017)