We have developed two new approximate methods for stochastically simulating chemical systems. The methods are based on the idea of representing all the reactions in the chemical system by a single reaction, i.e., by the "representative reaction approach" (RRA). Discussed in the article are the concepts underlying the new methods along with flowchart with all the steps required for their implementation. It is shown that the two RRA methods {with the reaction 2A −> B as the representative reaction (RR)} perform creditably with regard to accuracy and computational efficiency, in comparison to the exact stochastic simulation algorithm (SSA) developed by Gillespie and are able to successfully reproduce at least the first two moments of the probability distribution of each species in the systems studied. As such, the RRA methods represent a promising new approach for stochastically simulating chemical systems.
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http://dx.doi.org/10.1002/jcc.21971 | DOI Listing |
Langmuir
January 2025
Institute of Chemical Technology and Engineering, Faculty of Chemical Technology, Poznan University of Technology, ul. Berdychowo 4, PL 60-965 Poznan, Poland.
Despite extensive research on the use of salts to enhance micellar growth, numerous questions remain regarding the impact of ionic exchange and molecular structure on charge neutralization. This study looks into how certain cations (Na, Ca, and Mg) affect the structure of a cocamidopropyl betaine CAPB and sodium dodecylbenzenesulfonate SDBS surfactant mixture, aiming toward applications in targeted delivery systems. The mixture consists of a zwitterionic surfactant, cocamidopropyl betaine (CAPB), and an anionic surfactant, sodium dodecylbenzenesulfonate (SDBS), combined in varying molar ratios at a total concentration of 200 mM.
View Article and Find Full Text PDFPhys Rev Lett
December 2024
Beijing Computational Science Research Center, Beijing 100193, China.
In hybrid systems where nanowires are proximity-coupled with superconductors, the low-energy theory fails to determine the topological phase with Majorana fermion (MF) when the magnetic field or proximity coupling is much stronger. To overcome this limitation, we propose a holistic approach that defines MF by considering both the motion of electrons in the nanowire and the quasiparticle excitations in the superconductor. This approach transcends the constraints of low-energy theory and offers broad applicability.
View Article and Find Full Text PDFPhys Rev Lett
December 2024
Duke University, Department of Physics, Durham, North Carolina 27708, USA.
The emergence of a quantum spin liquid (QSL), a state of matter that can result when electron spins are highly correlated but do not become ordered, has been the subject of a considerable body of research in condensed matter physics [1,2]. Spin liquid states have been proposed as hosts for high-temperature superconductivity [3] and can host topological properties with potential applications in quantum information science [4]. The excitations of most quantum spin liquids are not conventional spin waves but rather quasiparticles known as spinons, whose existence is well established experimentally only in one-dimensional systems; the unambiguous experimental realization of QSL behavior in higher dimensions remains challenging.
View Article and Find Full Text PDFPhys Rev Lett
December 2024
BM Research Europe, Hartree Centre, Daresbury WA4 4AD, United Kingdom.
In this Letter, we study the phase transition between amorphous ices and the nature of the hysteresis cycle separating them. We discover that a topological transition takes place as the system transforms from low-density amorphous ice (LDA) at low pressures to high-density amorphous ice (HDA) at high pressures. Specifically, we uncover that the hydrogen bond network (HBN) displays qualitatively different topologies in the LDA and HDA phases: the former characterized by disentangled loop motifs, with the latter displaying topologically complex long-lived Hopf-linked and knotted configurations.
View Article and Find Full Text PDFAnalyst
January 2025
Jiangxi Provincial Key Laboratory of Organic Functional Molecules; Institute of Organic Chemistry, Jiangxi Science and Technology Normal University, Nanchang 330013, PR China.
Glutathione (GSH) plays an important role in maintaining redox homeostasis in biological systems. Development of reliable glutathione sensors is of great significance to better understand the role of biomolecules in living cells and organisms. Based on the advantages of the photophysical properties of iridium complexes, we proposed a "turn-on" phosphorescent sensor.
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