Monte Carlo Study on the Water Meniscus Condensation and Capillary Force in Atomic Force Microscopy

The water meniscus condensed between a nanoscale tip and an atomically flat gold surface was examined under humid conditions using grand canonical Monte Carlo simulations. The molecular structure of the meniscus was investigated with particular focus on its width and stability. The capillary force due to the meniscus showed a dampened oscillation with increasing separation between the tip and surface because of the formation and destruction of water layers. The layering of water between the tip and the surface was different from that of the water confined between two plates. The humidity dependence of the capillary force exhibited a crossover behavior with increasing humidity, which is in agreement with the typical atomic force microscopy experiment on a hydrophilic surface. © 2012 American Chemical Society

Experimental and theoretical investigations on the host-guest interaction of diphenylamine with p-sulfonatocalix[4]arene

929-938The intermolecular interaction between diphenylamine (DPA) and p-sulfonatocalix[4]arene (p-SC4) is studied by experimental and computational techniques. The 1:1 stoichiometry of the inclusion complex is deduced from fluorescence titration using Job’s method. The tendency of binding of DPA with p-SC4 is analyzed from emission, excited state lifetime and cyclic voltammetry techniques. The binding constant values acquired from all the titrations are around 103–104 L/mol, reveals the effective binding. The structural interactions and mode of binding of the supramolecular complex are explained by 1H NMR and ROESY spectral studies. The molecular association of DPA with p-SC4 is confirmed by quantum chemical simulations. The higher complexation energy (-76.94 kJ/mol) declares the existence of strong binding between DPA and p-SC4

2015 경제발전경험모듈화사업 : 1980년대 경제정책전환기의 재정안정화 정책

Chapter1 Inroduction Chapter 2 Fiscal Management and Associated Limits in the 1970s 1. Rapid Growth and Fiscal Expansion 2. Approach to Cover the Financial Deficit 3. Obsession with Growth-oriented Policies Chapter 3 Fiscal Stabilization Policies in the Transition Period 1. Fiscal Stabilization Policies of the Late 1970s 2. Stabilization Tools of the Government in the 1980s 3. Success of Fiscal Stabilization in the 1980s Chapter 4 Success Factors of Fiscal Stabilization in the 1980s 1. The Role of the Economic Planning Board (EPB) 2. The Role of the Supreme Leader 3. Communication with the Public Chapter 5 Implications Reference

Wetting Transition of a Cylindrical Cavity Engraved on a Hydrophobic Surface

This study theoretically examines the wetting of a cylindrical cavity engraved on a hydrophobic surface, in the context of the Cassie–Baxter-to-Wenzel transition of a water drop resting on such a surface. The stable, metastable, and transition states and their free energies are identified by constructing the free-energy profile of the wetting process. Wetting starts with a liquid–vapor interface pinned at the top edge of the cavity and proceeds with a symmetrically depinned interface. The liquid–vapor interface later becomes annular upon its touching of the bottom of the cavity and finally asymmetric before the cavity is fully wetted by the liquid. This study examines the effects of the cavity geometry and the pressure of the liquid on the wetting and dewetting transitions

A Combination of Pharmacophore-Based Virtual Screening, Structure-Based Lead Optimization, and DFT Study for the Identification of <i>S. epidermidis</i> TcaR Inhibitors

The transcriptional regulator (TcaR) enzyme plays an important role in biofilm formation. Prevention of TcaR-DNA complex formation leads to inhibit the biofilm formation is likely to reveal therapeutic ways for the treatment of bacterial infections. To identify the novel ligands for TcaR and to provide a new idea for drug design, two efficient drug design methods, such as pharmacophore modeling and structure-based drug design, were used for virtual screening of database and lead optimization, respectively. Gemifloxacin (FDA-approved drug) was considered to generate the pharmacophore model for virtual screening of the ZINC database, and five hits, namely ZINC77906236, ZINC09550296, ZINC77906466, ZINC09751390, and ZINC01269201, were identified as novel inhibitors of TcaR with better binding energies. Using structure-based drug design, a set of 7a–7p inhibitors of S. epidermidis were considered, and Mol34 was identified with good binding energy and high fitness score with improved pharmacological properties. The active site residues ARG110, ASN20, HIS42, ASN45, ALA38, VAL63, VAL68, ALA24, VAL43, ILE57, and ARG71 are playing a promising role in inhibition process. In addition, we performed DFT simulations of final hits to understand the electronic properties and their significant role in driving the inhibitor to adopt apposite bioactive conformations in the active site. Conclusively, the newly identified and designed hits from both the methods are promising inhibitors of TcaR, which can hinder biofilm formation

Modulating Optoelectronic and Elastic Properties of Anatase TiO₂ for Photoelectrochemical Water Splitting

Titanium dioxide (TiO2) has been investigated for solar-energy-driven photoelectrical water splitting due to its suitable band gap, abundance, cost savings, environmental friendliness, and chemical stability. However, its poor conductivity, weak light absorption, and large indirect bandgap (3.2 eV) has limited its application in water splitting. In this study, we precisely targeted these limitations using first-principle techniques. TiO2 only absorbs near-ultraviolet radiation; therefore, the substitution (2.1%) of Ag, Fe, and Co in TiO2 significantly altered its physical properties and shifted the bandgap from the ultraviolet to the visible region. Cobalt (Co) substitution in TiO2 resulted in high absorption and photoconductivity and a low bandgap energy suitable for the reduction in water without the need for external energy. The calculated elastic properties of Co-doped TiO2 indicate the ductile nature of the material with a strong average bond strength. Co-doped TiO2 exhibited fewer microcracks with a mechanically stable composition