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Single molecule junctions are important examples of complex out-of-equilibrium many-body quantum systems. We identify a nontrivial clustering of steady state populations into distinctive subspaces with Boltzmann-like statistics, which persist far from equilibrium. Such Boltzmann subspaces significantly reduce the information needed to describe the steady state, enabling modeling of high-dimensional systems that are otherwise beyond the reach of current computations. The emergence of Boltzmann subspaces is demonstrated analytically and numerically for fermionic transport systems of increasing complexity.
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http://dx.doi.org/10.1103/PhysRevLett.132.110401 | DOI Listing |
J Chem Phys
July 2025
Schulich Faculty of Chemistry, Technion-Israel Institute of Technology, Haifa, Israel.
Single molecule junctions enable us to study molecules in new states far from equilibrium. In this work, we focus on molecules under a thermal bias imposed by coupling to two electrodes at different temperatures. We demonstrate that within the realm of weak electrode-molecule coupling (Pauli master equations), even far from equilibrium, the molecule can be assigned (at least approximately) an effective temperature at steady state.
View Article and Find Full Text PDFJ Agric Food Chem
April 2025
Laboratory of Fundamental and Applied Physics, University of Abobo-Adjamé (Now Nangui ABROGOUA), Autoroute d'Abobo, Abidjan 02, Ivory Coast.
We investigated the inhibitory potency of aryloxyacetic acid derivatives (AADs) on 4-hydroxyphenylpyruvate dioxygenase (HPPD), a crucial enzyme target for HPPD herbicide development. Developing a wide-ranging approach combining reported structure-activity relationships (SARs with the observed inhibitory potencies of the enzyme ), our simulations for molecular mechanics Poisson-Boltzmann (MM-PB) complexation quantitative SAR (QSAR) (computed relative Gibbs free energies of the HPPD-AADx complex formation ΔΔ), and three-dimensional (3D)-QSAR pharmacophore (PH4) models for screening the chemical subspace of aryloxyacetic acid derivatives (a virtual library of AADs, VL), we come out with a handful of novel AADs with promising predictive HPPD inhibitory potency and confirmed molecular dynamics (MD) conformational stability. The 3D-QSAR model revealed a correlation (p = × ΔΔ + ) between computed data and observed inhibition ones: p = -0.
View Article and Find Full Text PDFPhys Rev E
December 2024
Institute of Magnetism of the National Academy of Sciences of Ukraine, V.G. Baryakhtar , Vernadsky Blvd. 36-b, 03142 Kiev, Ukraine.
For a system of N≫1 spinless quantum particles, the projection operator is introduced, which, surprisingly, exactly transforms the inhomogeneous (with irrelevant initial correlations term) Nakajima-Zwanzig generalized master equation (GME) into completely closed (homogeneous) GME with initial correlations included into the kernel governing its evolution. The obtained equation is equivalent to the closed linear evolution equation for an S-particle (S
Phys Rev Lett
March 2024
Schulich Faculty of Chemistry, Technion-Israel Institute of Technology, Haifa 32000, Israel.
Phys Rev E
April 2023
Institute of Interdisciplinary Research for Mathematics and Applied Science, School of Mathematics and Statistics, Huazhong University of Science and Technology, Wuhan 430074, China.
A multiscale steady discrete unified gas kinetic scheme with macroscopic coarse mesh acceleration [accelerated steady discrete unified gas kinetic scheme (SDUGKS)] is proposed to improve the convergence of the original SDUGKS for an optically thick system in solving the multigroup neutron Boltzmann transport equation (NBTE) to analyze the distribution of fission energy in the reactor core. In the accelerated SDUGKS, by solving the coarse mesh macroscopic governing equations (MGEs) derived from the moment equations of the NBTE, the numerical solutions of the NBTE on fine meshes at the mesoscopic level can be rapidly obtained from the prolongation of the coarse mesh solutions of the MGE. Furthermore, the use of the coarse mesh can greatly reduce the computational variables and improve the computational efficiency of the MGE.
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