We study the pair dynamics of two self-propelled sphere dimers in the chemically active medium in which a cubic autocatalytic chemical reaction takes place. Concentration gradient around the dimer, created by reactions occurring on the catalytic sphere surface and responsible for the self-propulsion, is greatly influenced by the chemical activities of the environment. Consequently, the pair dynamics of two dimers mediated by the concentration field are affected. In the particle-based mesoscopic simulation, we combine molecular dynamics (MD) for potential interactions and reactive multiparticle collision dynamics (RMPC) for solvent flow and bulk reactions. Our results indicate three different configurations between a pair of dimers after the collision, i.e., two possible scenarios of bound dimer pairs and one unbound dimer pair. A phase diagram is sketched as a function of the rate coefficients of the environment reactions. Since the pair interactions are the basic elements of larger scale systems, we believe the results may shed light on the understanding of the collective dynamics.
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http://dx.doi.org/10.3390/mi9010035 | DOI Listing |
Inorg Chem
December 2024
Department of Chemistry, Inorganic Chemistry Section, Jadavpur University, Kolkata 700032, India.
In the present study, we have synthesized and thoroughly characterized two Ru(II) dimers with compositions [(ttpy)Ru(tpvpt')Ru(ttpy)](ClO) and [(ttpy)Ru(t'pvpvpt')Ru(ttpy)](ClO) incorporating phenylene-vinylene-substituted terpyridine bridging ligands capable of coordinating in both an NNN- and cyclometalated NNC-fashion. The complexes display strong absorption across the entire UV-vis spectral domain and exhibit luminescence in the NIR region (820-850 nm). The N atoms in the outer coordination sphere were employed for alteration of the photoredox behaviors of the complexes via acid-base equilibria.
View Article and Find Full Text PDFJ Chem Theory Comput
December 2024
College of Materials and Environmental Engineering, Hangzhou Dianzi University, Hangzhou 310018, China.
The propulsion mechanisms and collective dynamics of chemically powered Janus sphere dimers at the micro- and nanoscales, confined in a quasi-two-dimensional geometry, are investigated using a coarse-grained microscopic dynamical model. These active Janus dimers consist of two identical Janus spheres, featuring a catalytic cap on one hemisphere. The chemical reaction taking place on the catalytic surface generates asymmetric concentration gradients of product molecules around the Janus sphere, leading to the self-propulsion of the dimers.
View Article and Find Full Text PDFMolecules
October 2024
Institute of Chemistry and Biochemistry, Freie Universität Berlin, Fabeckstr. 34/36, 14195 Berlin, Germany.
2,6-Dipicolinoylbis(-dialkylthioureas), HL, readily react with uranyl salts under formation of monomeric or dimeric complexes of the compositions [UO(L)(solv)] (solv = donor solvents such as HO, MeOH or DMF) or [{UO(L)(µ-OMe)}] (). In such complexes, the uranyl ions are exclusively coordinated by the "hard" ,, or donor atom sets of the central ligand unit and the lateral sulfur donor atoms do not participate in the coordination. Different conformations have been found for the dimeric anions.
View Article and Find Full Text PDFOrganometallics
October 2024
Department of Chemistry, University of Rochester, Rochester, New York 14627, United States.
The catalytic activity of an NHC-pyridonate-supported nickel(0) complex for Suzuki-Miyaura coupling of aryl halides was evaluated. Product formation was observed in the absence of a basic additive. However, low turnover numbers resulted from competitive catalyst deactivation.
View Article and Find Full Text PDFProc Natl Acad Sci U S A
November 2024
Department of Chemistry, The Pennsylvania State University, University Park, PA 16802.
Elucidating details of biology's selective uptake and trafficking of rare earth elements, particularly the lanthanides, has the potential to inspire sustainable biomolecular separations of these essential metals for myriad modern technologies. Here, we biochemically and structurally characterize () LanD, a periplasmic protein from a bacterial gene cluster for lanthanide uptake. This protein provides only four ligands at its surface-exposed lanthanide-binding site, allowing for metal-centered protein dimerization that favors the largest lanthanide, La.
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