Molecular dynamics simulation has been performed to study the structure of water-methanol mixtures. Besides evaluation partial radial distribution functions describing hydrogen-bonded mixtures with different composition, statistical analysis configurations was introduced resulting in a new insight clustering properties and topology network. The results have shown that methanol water exhibit extended structures solution. At low concentration molecules form percolated network, are incorporated...

With first-principles DFT calculations, the interaction between graphene and SiO2 surface has been analyzed by constructing different configurations based on {\alpha}-quartz cristobalite structures. The single layer can stay stably is explained general consideration of configuration structures surface. It also found that oxygen defect in shift Fermi level down which opens out mechanism hole-doping effect absorbed observed experiments.

Networks are increasingly recognized as important building blocks of various systems in nature and society. Water is known to possess an extended hydrogen bond network, which the individual bonds broken sub-picosecond range still network structure remains intact. We investigated compared topological properties liquid water methanol at temperatures using concepts derived within framework graph theory (neighbour number cycle size distribution, distribution local cyclic bonding coefficients,...

The stable and efficient photochromic photoswitchable molecular systems designed from spirooxazines are of increasing scientific practical interest because their present future applications in advanced technologies. Among these compounds, chelating spironaphthoxazines have received widespread attention due to optical response after complexation with some metal ions being biomedical environmental importance, as well good cycle performance high reliability, especially by ion sensing. In this...

Molecular dynamics simulations have been performed for liquid formamide using two different types of potential model (OPLS, Cordeiro). The structural results obtained from simulation were compared to experimental (x-ray and neutron diffraction measurements) outcomes. A generally good agreement both models examined has found, but in the hydrogen bonded region (2.9 A) Cordeiro shows a slightly better fit. Besides evaluation partial radial distribution functions, orientational correlation...

We elucidated the mechanisms of CO 2 to CH 3 OH conversion on PdCo catalyst and physical nature interaction between reaction intermediates substrate.

This research focuses on the merocyanine (MC) form of a spiroindolinonaphthoxazine compound whose IUPAC signature is 4‐[(2E)‐1,1‐dimethyl‐2‐({[(1Z)‐2‐oxo‐1,2‐dihydronaphthalen‐1‐ylidene]amino}methylidene)‐1H,2H,3H‐benzo[e]indol‐3‐yl]butane‐1‐sulfonic acid. The MC molecule has multiple fragments with different degrees mobility. conformational changes and flexibility in presence absence solvent molecules were studied by Annealing-Molecular Dynamics (MD) cycles, providing insights into how they...

We evaluated the efficiency of CO 2 capture for various metal substitutions in MIL-88A metal–organic framework. Ga and Al emerged as most effective candidates among considered metals.

This study elucidated the impact of metal substitutions in MeTMP/MoS 2 on mechanisms and activity ORR. The Co atom is best substitution catalysts, while MoS support favours dissociative ORR mechanism.

MoS2 is one of the well-known transition metal dichalcogenides. The moderate bandgap monolayer fascinating for new generation optoelectronic devices. Unfortunately, sensitive to gases in environment causing its original electronic properties be modified unexpectedly. This problem has been solved by coating with polymers such as polyethyleneimine (PEI). Furthermore, application pressure also an effective method modify physical MoS2. However, effects and on optical remain unknown. Therefore,...

Pressure controls electronic and optical properties of monolayer MoS₂ with organic molecular adsorption.

–CH 3 and –NH 2 groups are the best substitutions for improving activity of oxygen reduction reaction. The nature interaction between ORR intermediates porphyrin substrates is charge exchange.

We elucidated the physical insights into interaction between H 2 molecule and M(BDC)(TED) 0.5 metal–organic frameworks quantitative influences of metal substitutions on hydrogen storage capability .

Improving the slow kinetics of oxygen reduction reaction (ORR) on cathode proton exchange membrane fuel cells to achieve performance at a practical level is an important task. PdCo alloys appeared as promising electrocatalyst. Much attention has been devoted study effects Co content ORR activity films and PdCo/C nanoparticles where atoms can be topmost surface layer. While Pd-skin/PdCo with layer formed only by Pd have proved provide very high durability, no researches are available in...

WTe2 transition metal dichalcogenide is a promising candidate for the cathode of proton-exchange membrane fuel cells. In this paper, we investigated mechanism and activity oxygen reduction reaction on monolayer with Te vacancy denoted as WTed2. By using density functional theory calculations, studied intermediates surface The Gibbs free energy was calculated to clarify thermodynamic properties reaction. We discovered that ORR mechanisms are more favorable outside than inside vacancy. found...

N and B doping content in graphene alters the microscopic geometrical structure electronic properties of adsorbed water.

The bandgaps of germanene substrates with and without adsorption gases have been computed by various schemes. Physical insights into the interaction between volatile organic compounds elucidated.

The metal-organic framework Ni(bdc)(ted)0.5 is a promising material for simultaneous capture of harmful gases such as SO2 and CO2. We found that performs much better than CO2 during adsorption, the lack physical insight was clarified through detailed analyses electronic structures obtained from density functional theory calculations. Our results showed strong interactions d band Ni atoms with valence states (2n, 3n, 4n) but almost not those are main reasons. finding useful rational design...

The adsorption mechanism of water on the GaN (0001) polar surface is investigated via both Density Functional Theory (DFT) method and its derived classical force field. physisorption binding energy geometry molecule clean Ga-terminated are analyzed first-principle static calculations. hypersurfaces then extracted to be used in fitting interaction potentials between GaN. Classical molecular dynamics (MD) simulations based developed field performed for interfacial system liquid slab. From our...