We demonstrate a model for stoichiometric and reduced titanium dioxide intended for use in molecular dynamics and other atomistic simulations and based in the polarizable ion tight binding theory. This extends the model introduced in two previous papers from molecular and liquid applications into the solid state, thus completing the task of providing a comprehensive and unified scheme for studying chemical reactions, particularly aimed at problems in catalysis and electrochemistry. As before, experimental results are given priority over theoretical ones in selecting targets for model fitting, for which we used crystal parameters and band gaps of titania bulk polymorphs, rutile and anatase. The model is applied to six low index titania surfaces, with and without oxygen vacancies and adsorbed water molecules, both in dissociated and non-dissociated states. Finally, we present the results of molecular dynamics simulation of an anatase cluster with a number of adsorbed water molecules and discuss the role of edge and corner atoms of the cluster.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/1.4890492 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Decursinol angelate relieves inflammatory bowel disease by inhibiting the ROS/TXNIP/NLRP3 pathway and pyroptosis.
Front Pharmacol
January 2025
Department of Pharmacy, Yanbian University Hospital, Yanbian University, Yanji, China.
Introduction: Despite evidence of the efficacy of decursinol angelate (DA), a prescription medication derived farom traditional Chinese medicine, in alleviating inflammatory bowel disease (IBD), the precise mechanisms behind its action remain unclear.
Methods: Lipopolysaccharides (LPS) and dextran sodium sulfate (DSS) induction were used as and models of IBD, respectively, to assess the role of DA in alleviating IBD. Enzyme-linked immunosorbent assay (ELISA) was performed to detect the expression levels of pro-inflammatory cytokines in mouse serum, Western blot was performed to detect the expression of TXNIP/NLRP3 pathway tight junction (TJ) proteins in colon tissues and cells, and immunohistochemistry, immunofluorescence and immunohistochemistry, immunofluorescence and qRT-PCR were used to validate the proteins related to this signaling pathway.
Macrocyclic Peptide-Based Dual-Sensor Platform for Linkage-Specific Visualization of Ubiquitin Chain Assembling in Live Cells.
Anal Chem
January 2025
Beijing National Laboratory for Molecular Sciences, CAS Key Laboratory of Analytical Chemistry for Living Biosystems, CAS Research/Education Center for Excellence in Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China.
Intracellular monitoring of protein ubiquitination and differentiating polyubiquitin chain topology are crucial for understanding life processes and drug discovery, which is challenged by the high complexity of the ubiquitination process and a lack of molecular tools. Herein, a synthetic dual-sensor platform specific for K48-linked ubiquitin oligomers was tailored for visualization of polyubiquitin chain assembling in live biosystems. This is achieved using macrocyclic peptides as recognition motifs and a tetraphenylethylene derivative as an activatable reporter.
View Article and Find Full Text PDFAn orally available P1'-5-fluorinated M inhibitor blocks SARS-CoV-2 replication without booster and exhibits high genetic barrier.
PNAS Nexus
January 2025
Department of Refractory Viral Diseases, National Center for Global Health and Medicine Research Institute, 1-21-1 Toyama, Shinjuku-ku, Tokyo 162-8655, Japan.
We identified a 5-fluoro-benzothiazole-containing small molecule, TKB272, through fluorine-scanning of the benzothiazole moiety, which more potently inhibits the enzymatic activity of SARS-CoV-2's main protease (M) and more effectively blocks the infectivity and replication of all SARS-CoV-2 strains examined including Omicron variants such as SARS-CoV-2 and SARS-CoV-2 than two M inhibitors: nirmatrelvir and ensitrelvir. Notably, the administration of ritonavir-boosted nirmatrelvir and ensitrelvir causes drug-drug interactions warranting cautions due to their CYP3A4 inhibition, thereby limiting their clinical utility. When orally administered, TKB272 blocked SARS-CoV-2 replication without ritonavir in B6.
View Article and Find Full Text PDFSpin transport properties in a topological insulator sandwiched between two-dimensional magnetic layers.
Sci Rep
January 2025
Department of Applied Physics, School of Engineering Sciences, KTH Royal Institute of Technology, AlbaNova University Center, SE-10691, Stockholm, Sweden.
Non-trivial band topology along with magnetism leads to different novel quantum phases. When time-reversal symmetry is broken in three-dimensional topological insulators (TIs) through, e.g.
View Article and Find Full Text PDFQuantum transport under oscillatory drive with disordered amplitude.
J Phys Condens Matter
January 2025
Physics, Indian Institute of Science Education and Research Bhopal, Bypass Road Bhauri, Bhopal, 462066, INDIA.
We investigate the dynamics of non-interacting particles in a one-dimensional tight-binding chain in the presence of an electric field with random amplitude drawn from a Gaussian distribution, and explicitly focus on the nature of quantum transport. We derive an exact expression for the probability propagator and the mean-squared displacement in the clean limit and generalize it for the disordered case using the Liouville operator method. Our analysis reveals that in the presence a random static field, the system follows diffusive transport; however, an increase in the field strength causes a suppression in the transport and thus asymptotically leads towards localization.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!