Article
Management
Anton Braverman, J. G. Dai, Xiao Fang
Summary: This article introduces new diffusion approximations of stationary distributions of Markov chains based on second- and higher-order terms in the expansion of the Markov chain generator. These approximations achieve higher accuracy compared to previous diffusion approximations while maintaining similar computational complexity. The results are validated through a combination of theoretical and numerical analysis across different models.
OPERATIONS RESEARCH
(2022)
Article
Biochemistry & Molecular Biology
Denis G. Knyazev, Todd P. Silverstein, Stefania Brescia, Anna Maznichenko, Peter Pohl
Summary: The high propensity of protons to stay at interfaces has attracted much attention. A hypothesis called TELP, which envisions static H+ and OH- layers on opposite sides of interfaces, has been proposed to explain this phenomenon and the long-range proton diffusion along the membrane surface.
Article
Chemistry, Physical
Maria Queralt-Martin, Jose J. Perez-Grau, Laidy M. Alvero Gonzalez, D. Aurora Perini, Javier Cervera, Vicente M. Aguilella, Antonio Alcaraz
Summary: Ion permeation across nanoscopic structures differs considerably from microfluidics due to steric constraints, transformed solvent properties, and charge-regulation effects. Little is known about nanofluidics in moderately concentrated solutions, which are important for industrial applications. Our study shows that nanoconfinement triggers biphasic concentration patterns in ion transport properties, revealing the contributions of ion-ion correlations and ion-surface interactions.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Mechanics
Xiaoyan Yang, Frederic Dias, Zeng Liu, Shijun Liao
Summary: The study investigates the steady-state second-harmonic resonance between fundamental and second-harmonic modes for waves in a circular basin, resulting in (1,2)-waves. Using a homotopy analysis method approach, approximate homotopy-series solutions are obtained for both (1,2)-TW and (1,2)-SW. The nonlinear solutions branch out from trivial solutions as nonlinearity increases.
JOURNAL OF FLUID MECHANICS
(2021)
Article
Engineering, Multidisciplinary
K. J. Juul, K. L. Nielsen, C. F. Niordson
Summary: A numerical framework for analyzing steady-state elastic-plastic material deformation at finite strains has been developed, providing an efficient and accurate method to extract steady-state solution. The framework offers advantages over traditional Lagrangian procedures and is important for manufacturing processes involving significant strains.
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2021)
Article
Engineering, Electrical & Electronic
Lichao Liu, Denys Grombacher, Matthew Griffiths, Mathias Vang, Jakob Juul Larsen
Summary: Surface nuclear magnetic resonance (NMR) is a unique technique to study groundwater, providing direct insights into water content and pore-scale properties. Steady-state sequences have been shown to enhance signal-to-noise ratio (S/N) in surface NMR, improving noise rejection. The signal processing chain for steady-state surface NMR data, including transient culling, pulse windowing, de-spiking, powerline harmonics subtraction, and spectral analysis, is developed and explained in detail in this article.
IEEE TRANSACTIONS ON INSTRUMENTATION AND MEASUREMENT
(2023)
Article
Mathematics, Interdisciplinary Applications
Stevan Macesic, Zeljko Cupic, Ljiljana Kolar-Anic
Summary: The effect of diffusion on the steady-state stability of an oscillatory chemical reaction model was investigated. It was found that when diffusion is introduced into the system, two scenarios of instability can occur. The conditions for the emergence of oscillations and diffusion-driven instabilities were described using the exponent polytope method.
CHAOS SOLITONS & FRACTALS
(2023)
Article
Biochemical Research Methods
V. V. Koppal, Raveendra Melavanki, Raviraj Kusanur, N. R. Patil
Summary: The study focuses on the fluorescence quenching of biologically active fluorescent probe 8EMOHCC in different solvents, revealing a dynamic nature of the quenching reactions. Comparison of various parameters in different solvents indicates that the quenching reaction is influenced by both diffusion and activation processes.
JOURNAL OF FLUORESCENCE
(2021)
Article
Mathematics, Applied
Ruofei Yao, Rui Li
Summary: This paper investigates the dynamics of a consumer-resource reaction diffusion model in a heterogeneous environment and proves the global stability under specific conditions using the comparison principle.
NONLINEAR ANALYSIS-REAL WORLD APPLICATIONS
(2023)
Article
Construction & Building Technology
B. B. Teltayev, A. I. Iskakbayev, B. D. Abu
Summary: This article investigates the steady-state deformation rate of asphalt concrete under various stress and temperature conditions. The study reveals that the steady-state deformation rate follows a power function with the stress and establishes important equations and expressions to describe this phenomenon.
CONSTRUCTION AND BUILDING MATERIALS
(2022)
Article
Chemistry, Physical
Alex J. DeGrave, Anthony T. Bogetti, Lillian T. Chong
Summary: The RED scheme is a new method for calculating rate constants more efficiently using the weighted ensemble path sampling strategy, which results in up to 50% greater efficiency in estimating rate constants. This scheme is able to correct for statistical bias and is applicable to various rare-event processes simulations, showing good performance in handling event duration distribution.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Linda Reven, Brenda Guzman-Juarez, Ahmed Bahaeldin Abdelaal
Summary: Spontaneous phase separation in binary mixed ligand shells is a crucial strategy for creating patchy nano particles with surface anisotropy. However, characterizing phase separation at the nanoscale is challenging. In this study, solid-state 1H spin diffusion NMR experiments were used to detect and quantify spatial heterogeneity in mixed ligand nanoparticles. The experiments successfully detected nanoscale phase separation and measured the domain sizes and geometries of the surface phase separation.
Article
Engineering, Geological
Huaxiang Yan, Haijian Xie, Hamid Rajabi, Xiting Gu, Yun Chen
Summary: This study proposes an analytical solution for a one-dimensional and steady-state model to analyze the diffusion of VOCs within landfill capillary cover systems under unsaturated water flow and stable conditions. The research examines the impact of evaporation rate and clay thickness on coupled water flow and VOCs diffusion. The findings reveal the importance of considering unsaturated water flow in assessing VOC emissions in the cover system.
INTERNATIONAL JOURNAL FOR NUMERICAL AND ANALYTICAL METHODS IN GEOMECHANICS
(2023)
Article
Mathematics, Applied
Jiaqi Yang, Ming Mei, Yang Wang
Summary: This note discusses Nicholson's blowflies equation with Dirichlet boundary conditions and shows exponential convergence rate using the energy method for the challenging non-monotone case. The key observation is that the energy integrations for perturbations on the inner boundary will disappear automatically.
APPLIED MATHEMATICS LETTERS
(2021)
Article
Chemistry, Physical
Chern Chuang, Paul Brumer
Summary: By computationally studying the photoisomerization reaction of the retinal chromophore in rhodopsin, it was found that the reaction quantum yields at the steady state were considerably different from their transient values, indicating a weak correlation between transient and steady-state dynamics. The steady-state quantum yield was highly sensitive to minute changes in system parameters, while transient dynamics remained nearly unaffected. These observations suggest a possible origin in quantum chaos and have significant implications in biological models of vision.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Huan Wang, Noam Agmon
JOURNAL OF PHYSICAL CHEMISTRY B
(2015)
Article
Chemistry, Physical
Ai Shinobu, Noam Agmon
JOURNAL OF PHYSICAL CHEMISTRY B
(2015)
Review
Chemistry, Multidisciplinary
Noam Agmon, Huib J. Bakker, R. Kramer Campen, Richard H. Henchman, Peter Pohl, Sylvie Roke, Martin Thaemer, Ali Hassanali
Article
Chemistry, Physical
Ai Shinobu, Noam Agmon
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2017)
Article
Chemistry, Physical
Jean Jules Fifen, Noam Agmon
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2016)
Article
Chemistry, Physical
Huan Wang, Noam Agmon
JOURNAL OF PHYSICAL CHEMISTRY A
(2016)
Article
Chemistry, Physical
Ron Simkovitch, Dina Pines, Noam Agmon, Ehud Pines, Dan Huppert
JOURNAL OF PHYSICAL CHEMISTRY B
(2016)
News Item
Chemistry, Multidisciplinary
Noam Agmon
Editorial Material
Chemistry, Multidisciplinary
Ran Friedman, Noam Agmon
ISRAEL JOURNAL OF CHEMISTRY
(2017)
Article
Chemistry, Physical
Nagaprasad Reddy Samala, Noam Agmon
JOURNAL OF CHEMICAL PHYSICS
(2017)
Article
Chemistry, Multidisciplinary
Noam Agmon
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2017)
Article
Multidisciplinary Sciences
Ewald Weichselbaum, Maria Osterbauer, Denis G. Knyazev, Oleg V. Batishchev, Sergey A. Akimov, Trung Hai Nguyen, Chao Zhang, Gunther Knor, Noam Agmon, Paolo Carloni, Peter Pohl
SCIENTIFIC REPORTS
(2017)
Article
Chemistry, Physical
Nagaprasad Reddy Samala, Noam Agmon
Article
Chemistry, Physical
Jean Jules Fifen, Noam Agmon
JOURNAL OF CHEMICAL PHYSICS
(2019)
Article
Chemistry, Physical
Huan Wang, Noam Agmon
JOURNAL OF PHYSICAL CHEMISTRY A
(2017)
Article
Chemistry, Physical
Jameel Ahmed Bhutto, Zhonglin He, Jawayria Najeeb, Sumaira Naeem, Eman A. Mahmoud, Hosam O. Elansary
Summary: Designing novel drugs using data-driven and virtual screening approaches, such as machine learning and data mining, is a popular research topic in the pharmaceutical industry. In this study, ML models were trained using data collected from academic research articles, and molecular descriptors were utilized. The best ML models were selected and optimized to identify potential compounds for aromatase inhibitors. These models accurately predicted the inhibition values of compounds in a database, and new compounds were designed based on the predictions. Overall, this study demonstrates the potential significance of data-driven and virtual screening approaches in pharmaceutical research.
Article
Chemistry, Physical
Raphael M. Tromer, Isaac M. Felix, Levi C. Felix, Leonardo D. Machado, Cristiano F. Woellner, Douglas S. Galvao
Summary: This study investigates the adsorption mechanisms of hydrogen atoms and molecules on 2D metallic porphyrins using DFT simulations. The results show that hydrogen atoms are chemisorbed while hydrogen molecules are physisorbed. Vanadium and chromium embedded porphyrins exhibit the highest maximum adsorption energies for hydrogen atoms, while scandium embedded porphyrins exhibit the highest maximum adsorption energy for hydrogen molecules. Furthermore, charge transfer is minimal for physisorption and significant for chemisorption. Uniaxial strain has minimal effects on the adsorption properties of 2D metallic porphyrins.
Article
Chemistry, Physical
Ankur Kanti Guha
Summary: This study examines the genuineness of a proposed quadruple bond in AeF(-) (Ae = Be-Ba) using electron localization function (ELF). The ELF analysis reveals the presence of a disynaptic Ae-F basin with electron integration much lower than expected for a quadruple bond. These bonds are classified as Charge-Shift bonds due to the excess kinetic energy in the bonding basins.
Article
Chemistry, Physical
X. F. Yang, Y. J. Dong, H. L. Yu, X. X. Tao, Y. S. Liu
Summary: This study investigates the spin-polarized transport properties of an iron-complex molecule sandwiched between two ferromagnetic zigzag-edged graphene nanoribbon electrodes. The results show the presence of single-spin switching effect, perfect spin filtering effect, and negative differential electrical and thermoelectric resistance in the molecular device. These findings suggest the potential applications of iron-complex molecular devices in the next-generation spin electric and thermoelectric devices.
Article
Chemistry, Physical
Zhengwei Yan, Tianchu Zhao, Qinghua Ren
Summary: In this study, the chemically accurate hybrid MP2:(PBE + D2) + Delta CCSD(T) method was used to investigate the transition states of alkenes reacting with the Al(2)O(7) Bronsted acid site in H-ferrierite (H-FER). The results showed that the MP2 + Delta CC intrinsic energy barriers were higher than the corresponding PBE + D2 intrinsic energy barriers, and the relative energies of the transition states decreased with the increase of the carbon number. For the reactant of propene, the conversion into 2-propoxide had a lower energy barrier compared to the conversion into 1-propoxide.
Article
Chemistry, Physical
Yutong Yao, Qihang Liang, Fawei Zheng, Menglei Li
Summary: In this study, first-principle calculations were used to investigate the structural, electronic, and superconducting properties of hydrogen-rich plutonium polyhydrides under high pressures. The results showed that these systems exhibited metallic behavior, with a low superconducting transition temperature. Additionally, it was found that the f electrons in plutonium had a detrimental effect on the superconductivity in these polyhydrides.
Article
Chemistry, Physical
Ryan Lambert, Arthur C. Reber, Turbasu Sengupta, Shiv N. Khanna
Summary: This study demonstrates how the placement of terminal ligands and the deposition of alkali atoms control the band gap energy and placement of band edges in phosphorene nanoribbons. The work function is significantly affected by the induced dipole of the terminal groups, and the band gap can be manipulated by adding alkali atoms on the surface.
Article
Chemistry, Physical
Daiya Nagai, Akimasa Fujihara
Summary: The effects of intermolecular interactions on the reactivity of hydrogen-bonded clusters of adenosine and tryptophan in the gas phase were investigated using water adsorption and ultraviolet photoexcitation. The results showed that water adsorption weakened the intermolecular interactions between adenosine and tryptophan in the clusters and inhibited the photoinduced glycosidic bond cleavage of adenosine.
Article
Chemistry, Physical
Xiaoping Han, Maamar Benkraouda, Zhiyuan Wang, Zongsheng Zhang, Noureddine Amrane
Summary: This study investigates the effects of Fe substitution and its complex with Sb vacancy on the magnetic properties and optoelectronic functionalities of antimonene. It is found that Fe substitution induces magnetism and promotes optical absorption, while further incorporation of VSb stabilizes Fe dopant and enhances both magnetism and photoabsorption. This work has implications in developing spintronic and optoelectronic applications.
Article
Chemistry, Physical
Yifei Zhang, Xi Wang, Na Liu, Faming Lu
Summary: Understanding the ultrafast electron transfer (ET) processes involving various vibronic excitation in biological systems is challenging. This study investigated the excitation dependence of the photo-induced ET dynamics by selecting mutants in flavodoxin with different ET lifetimes. The results showed that increasing excitation energies resulted in higher vibrational excitation in products for the ultrafast ET processes, but no dependence was found for slower ET due to complete vibrational relaxation.
Article
Chemistry, Physical
Xiang Ge, Jigang Zhao, Xiangqian Yuan, Haitao Shen, Shiyong Wu
Summary: This study investigated the catalytic splitting of 1,1,2-TCE and found that CsCl showed the best catalytic effect. Characterization results of CO2-TPD and NH3-TPD suggested that alkaline sites were beneficial for the selective generation of VDC.
Article
Chemistry, Physical
Theerapol Thurakitseree, Arunothai Rattanachata, Hideki Nakajima, Somruthai Phothiphiphit, Surasak Kuimalee, Pimpun Suknet
Summary: Thin film nitrogen-doped SWCNTs were synthesized using floating-catalyst chemical vapor deposition. The incorporation of low levels of nitrogen into the carbon network resulted in predominance of substitutional and pyridinic nitrogens, changing the electronic structure of the SWCNT film to n-type doping. X-ray absorption spectroscopy revealed the localized structures of carbon and nitrogen bonding environments. The formation of a p-n junction was observed from the I-V characteristic of the N-doped SWCNT heterojunction diode, indicating n-type behavior.
Article
Chemistry, Physical
Chaithanya Kondur, Kelly A. Stephani
Summary: This study investigates the complex dynamics involved in the recombination of atomic nitrogen to form molecular nitrogen and explores the impact of a third body on the recombination dynamics. The results show that the recombination probability is highest for collisions with low translational energies and low time lags. Additionally, a novel rate coefficient expression is developed to evaluate low temperature recombination rate coefficients at a lower computational cost.
Article
Chemistry, Physical
Bingyao Wang, Zhongneng Zhou, Qin Zhang, Bo Dong, Xiu-Wen Kang, Bei Ding
Summary: In this study, two well-separated excited-state vibrational bands were observed in ethanol for indole derivatives with CN substituted on the six-membered rings (4-7CNIs) using UV/Vis pumped IR detection. A population redistribution process between the L-1(a) and L-1(b) states was observed in 4-7CNIs with a time constant of about 20 ps, driven by excitation-induced solvation relaxation. Only a single peak corresponding to the L-1(b) state was detected in 3CNI where the CN is attached on the five-membered ring.
Article
Chemistry, Physical
Ruoqi Zhang, Delu Gao, Yixuan Li, Dunyou Wang
Summary: The adsorption of CO on transition metal clusters supported by divacancy graphene has been studied, revealing that the supported clusters exhibit stronger adsorption capacity for CO due to the orbital coupling and induced electrostatic interaction.