Article
Physics, Multidisciplinary
Xin Wang, Xiang Li, Ilya Arakelyan, J. E. Thomas
Summary: In this study, we measure the free decay of a spatially periodic density profile in a strongly interacting Fermi gas with a high temperature. The results provide direct measurements of the thermal conductivity and the shear viscosity, obtained from the time-dependent evolution.
PHYSICAL REVIEW LETTERS
(2022)
Article
Physics, Multidisciplinary
Tran Duong Anh-Tai, Mathias Mikkelsen, Thomas Busch, Thomas Fogarty
Summary: We systematically study the emergence of quantum chaos in a minimal system of one-dimensional harmonically trapped Bose-Bose mixtures by tuning the particle-particle interactions. Using improved exact diagonalization scheme, we show that one can obtain strong signatures of chaos by increasing the inter-component interaction strength and breaking the symmetry of intra-component interactions.
Article
Physics, Applied
Zitong Xu, Kai Wei, Xing Heng, Xiaofei Huang, Yueyang Zhai
Summary: Spin manipulation and detection of strongly interacting ensembles in SERF comagnetometers with different species combinations have been comprehensively studied. A model of strong coupling point is established and verified experimentally. The K-Rb-21Ne comagnetometer shows better potential in inertial measurement.
PHYSICAL REVIEW APPLIED
(2022)
Article
Computer Science, Interdisciplinary Applications
Habib Ur Rehman, Poom Kumam, Murat ozdemir, Ibrahim Karahan
Summary: The main objective of this paper is to introduce two new proximal-like methods to solve the equilibrium problem in a real Hilbert space. Both methods utilize a non-monotone variable step size rule and have established strong convergence without the need for prior knowledge.
MATHEMATICS AND COMPUTERS IN SIMULATION
(2022)
Article
Physics, Mathematical
Thierry Goudon
Summary: In this study, we investigate simple models where particles interact with thermal traps. The particles move freely, except when they collide with the traps, leading to exchanges of mass, momentum, and energy. We analyze the relaxation properties of this model and demonstrate that the solutions relax towards a uniform Maxwellian state, which is solely determined by the initial data.
JOURNAL OF STATISTICAL PHYSICS
(2023)
Review
Biochemistry & Molecular Biology
Anna M. Costa
Summary: Amphidinolides are a diverse family of macrolides isolated from dinoflagellates, displaying varying cytotoxicity. Despite their potential as anticancer agents, their full bioactivity and mode of action remain unclear due to limited access to samples. Only five amphidinolides have been studied, all of which interact with actin, a vital cytoskeletal protein. This review focuses on actin-interacting amphidinolides, discussing their destabilizing or stabilizing effects on F-actin and suggesting further research is needed for a better understanding of this interaction.
Article
Chemistry, Physical
Marta Hvozd, Oksana Patsahan, Taras Patsahan, Myroslav Holovko
Summary: We propose a theoretical approach that considers the effects of a disordered porous confinement on the liquid-liquid phase behavior of an ionic solution. The approach models the solution using the restricted primitive model with an explicit consideration of a neutral hard spherocylinder solvent. The theory combines the scale particle theory and the associative mean-spherical approximation to describe the reference system and to account for Coulomb interactions between ions. The effects of the matrix confinement and solvent particle elongation on the liquid-liquid and isotropic-nematic phase transitions are studied, and the role of association phenomena between ions in the phase behavior is discussed.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Multidisciplinary
Rakesh K. Saunthwal, James Mortimer, Andrew J. Orr-Ewing, Jonathan Clayden
Summary: Enantioenriched seven-membered carbocycles are important motifs in structurally and biologically interesting molecules. This study presents a simple, practical, transition metal-free, and mechanistically unusual method for the enantioselective synthesis of substituted cycloheptatrienes. By generating a colored enolate with an appropriate absorption band and selectively irradiating the reaction in situ, a cascade of reactions is initiated to achieve asymmetric anionic and photochemical ring expansion of readily accessible N-benzylbenzamides.
Article
Chemistry, Physical
Jamie W. Knight, Joanna Egan, Andrew J. Orr-Ewing, Michael Cotterell
Summary: Understanding the optical properties of micrometer-scale light-absorbing aerosol particles is crucial for addressing key challenges in atmospheric and physical chemistry. This study demonstrates a new approach using cavity ring-down spectroscopy to directly quantify the continuously evolving absorption and scattering cross sections of single, levitated, micrometer-scale particles as their size and chromophore concentration change.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
M. Cotterell, J. W. Knight, J. P. Reid, A. J. Orr-Ewing
Summary: This article introduces a new method for quantifying the optical properties of aerosols, using CRDS combined with angularly resolved elastic light scattering measurements, to accurately measure the optical properties of individual aerosol particles, which helps to understand the role of aerosols in different fields.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Multidisciplinary
Ryan Phelps, Andrew J. Orr-Ewing
Summary: This study utilizes ultrafast time-resolved infrared absorption spectroscopy to investigate the photoexcitation and reaction processes of a-diazocarbonyl compounds, providing direct observation of the competition between ylide formation and C-H insertion. The specific solvation dynamics of THF-derived ylide and its interactions with hydrogen-bond donors and lithium cations are studied, and the coordination preferences and hybridization changes of the ylidic carbon atom are characterized.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Pablo Ramos-Sanchez, Jeremy N. Harvey, Jose A. Gamez
Summary: A novel algorithm is proposed to explore the chemical space by generating reaction networks using heuristics based on chemical theory. The algorithm improves performance by considering only transformations that break two chemical bonds and form two new ones. It estimates energy barriers using quantum chemical calculations and can also identify missed species during the previous step to further define the reaction network. The algorithm has successfully identified the most important reaction pathways in five different chemical reactions.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Min-Hsien Kao, Andrew J. Orr-Ewing
Summary: In this study, ultrafast transient absorption spectroscopy was used to investigate the solution of chlorobenzene under UV excitation. It was found that there exists a chlorobenzene isomer with charge-separated and triplet-spin carbene character. The properties of this isomer vary depending on the solvent, and it could be a precursor to phenyl cation formation.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Editorial Material
Chemistry, Physical
Franz M. Geiger, V. Faye McNeill, Andrew J. Orr-Ewing
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Tamara Rinkovec, Demian Kalebic, Mark Van der Auweraer, Wim Dehaen, Jeremy N. Harvey, Steven De Feyter
Summary: In this study, the effect of concentration on the self-assembled molecular network formation process was investigated using scanning tunneling microscopy. Isophthalic acids were chosen as a model system, and the adsorption behavior was evaluated at the nanoscale. The results showed the existence of a critical concentration for self-assembly, with the molecular structure having a significant impact on this threshold value. Furthermore, highly cooperative behavior was observed at the liquid/solid interface, providing a rare example of quantitative measurement of cooperative phenomena.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Tolga Yaman, Jeremy N. N. Harvey
Summary: Novel density functional theory (DFT) calculations were performed to investigate the mechanism of a base-free Suzuki-Miyaura cross-coupling reaction with phosphine ligands. The results are consistent with experimental findings and suggest a mechanism involving recycling of the arylboronic acid moiety. Our calculations focus on the transmetalation and reductive elimination steps.
CATALYSIS SCIENCE & TECHNOLOGY
(2023)
Article
Engineering, Chemical
Jamie W. Knight, Andrew J. Orr-Ewing, Michael I. Cotterell
Summary: Single particle cavity ring-down spectroscopy (CRDS) is used to measure the extinction cross-sections of levitated aerosol particles. The accuracy and precision of the CRDS measurements are quantified, and the effects of particle motion within an electrodynamic trap are assessed. The uncertainty in particle size retrievals and the accuracy of complex refractive index values are also evaluated. The results show that the retrieved refractive indices are accurate, with negligible contribution from particle motion.
AEROSOL SCIENCE AND TECHNOLOGY
(2023)
Article
Chemistry, Physical
Mahima Sneha, Georgia L. Thornton, Luke Lewis-Borrell, Alison S. H. Ryder, Samuel G. Espley, Ian P. Clark, Alexander J. Cresswell, Matthew N. Grayson, Andrew J. Orr-Ewing
Summary: (1) The synergistic use of (organo)-photoredox catalysts and hydrogen atom transfer (HAT) cocatalystsis a powerful strategy for functionalizing C-H bonds. (2) In the alkylation of unprotected primary alkylamines, azide ion (N-3(-)) acts as an effective HAT catalyst in combination with dicyanoarene photocatalysts. (3) Time-resolved transient absorption spectroscopy reveals the kinetic and mechanistic details of the photoredox catalytic cycle, with N-3(-) as the active participant in the HAT reaction and N-6 (center dot-) as a reservoir that regulates the concentration of N-3 (center dot).
Editorial Material
Chemistry, Physical
Claire Vallance, Andrew J. J. Orr-Ewing
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Maarten Konings, Jeremy N. Harvey, Jeïrome Loreau
Summary: In this work, Gaussian process regression machine learning representations of the three lowest coupled 2A' adiabatic electronic potential energy surfaces of the ArH2+ reactive system are presented. The nonadiabatic coupling matrix elements are also calculated. Accurate ab initio electronic structure calculations, taking into account the spin-orbit coupling, serve as input for the machine learning training process. The fitted potential energy surfaces show high accuracies, meeting the requirements for chemical dynamics at low temperature.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Tamara Rinkovec, Demian Kalebic, Mark Van der Auweraer, Wim Dehaen, Jeremy N. Harvey, Steven De Feyter
Summary: This study investigates the effect of concentration on the self-assembly process of molecular networks using scanning tunneling microscopy. The research aims to improve the understanding of 2D supramolecular chemistry by obtaining quantitative data. The results show highly cooperative behavior and the significant impact of molecular structure on the critical concentration.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Biochemical Research Methods
Joe Crossley-Lewis, Josh Dunn, Corneliu Buda, Glenn J. Sunley, Alin M. Elena, Ilian T. Todorov, Chin W. Yong, David R. Glowacki, Adrian J. Mulholland, Neil L. Allan
Summary: Interactive molecular dynamics simulation in virtual reality (iMD-VR) is a promising technique in molecular science, with applications in materials science and heterogeneous catalysis. This study demonstrates the use of iMD-VR in investigating lithium fast ion conduction mechanisms and exploring diffusion within zeolites.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2023)