Graphene-TiO(2) composites exhibit excellent potential for photovoltaic applications, provided that efficient photoinduced charge separation can be achieved at the interface. Once charges are separated, TiO(2) acts as an electron carrier, while graphene is hole conductor. However, competes with energy losses result in rapid electron-hole annihilation inside metallic graphene. Bearing this mind, we investigate mechanisms and, crucially, time scales of transfer and relaxation processes. Using...

Triboelectric nanogenerators (TENGs) offer promising motion-driven energy harvesting for human–machine interactions, particularly in wearable healthcare and biomedical devices. However, direct skin contact demands addressing aggressive bacterial growth risks. The "triangle" interaction between bacteria, electrical stimulation, host materials has been investigated comprehensively the present study to facilitate appropriate self-antibacterial designs TENGs. In so doing, it was revealed that of...

Nonequilibrium molecular-dynamics simulations have been carried out at 276.65 K and 68 bar for the dissolution of spherical methane hydrate crystallites surrounded by a liquid phase. The was composed pure water or water-methane mixture ranging in composition from 50% to 100% corresponding theoretical maximum ranged size about 1600 2200 molecules. Four different 115 230 molecules were used two-phase systems; nanocrystals either empty had occupation 80% maximum. crystal-liquid systems prepared...

The large intrinsic band gap in TiO2 has hindered severely its potential application for visible-light irradiation. In this study, we have used a passivated approach to modify the edges of anatase−TiO2 by codoping X (N, C) with transition metals (TM = W, Re, Os) extend absorption edge longer wavelengths. It was found that all codoped systems can narrow significantly; particular, (N+W)-codoped could serve as remarkably better photocatalysts both narrowing and relatively smaller formation...

Nanobubbles (NBs) are nanoscopic gaseous domains than can exist on solid surfaces or in bulk liquids. They have attracted substantial attention due to their long-time (meta)stability and a high potential for real-world applications. Using an approach not previously investigated, we exploit surface-electrostatic NB formation stabilization via application of external electric fields gas-liquid systems, with the marked result massively increased gas uptake into liquid form. The de facto...

The nucleation mechanisms of methane hydrates are studied using well-tempered metadynamics and restrained molecular dynamics. collective variables we used to follow the process methane–methane methane–water coordination numbers, from which computed corresponding Landau free energy surface. This surface is characterized by two minima, two-phase bubble/water solution clathrate crystal, a transition state. crystal type II, while in simulation conditions (T = 273 K P 500 atm) most stable phase...

ADVERTISEMENT RETURN TO ISSUEEditorialNEXTPower-to-X: Lighting the Path to a Net-Zero-Emission FutureJinlong GongJinlong GongTianjin University, ChinaMore by Jinlong Gonghttps://orcid.org/0000-0001-7263-318X, Niall J. EnglishNiall EnglishUniversity College Dublin, IrelandMore Englishhttps://orcid.org/0000-0002-8460-3540, Deepak PantDeepak PantSeparation & Conversion Technology, Flemish Institute for Technological Research (VITO), Boeretang 200, 2400 Mol, BelgiumMore...

Nonequilibrium molecular dynamics simulations of water in an intense external microwave field have been performed using a rigid/polarizable and flexible/nonpolarizable potential model, from ambient conditions to supercriticality. The heating profiles were compared that predicted macroscopic energy balance, the polarizable model was found be superior this regard.

Nonequilibrium molecular-dynamics (MD) simulations have been performed for the growth and dissolution of a spherical methane hydrate crystallite, surrounded by saturated water-methane liquid phase, in both absence presence external electromagnetic (e/m) fields microwave to far infrared range (5-7500 GHz) at root-mean square (rms) electric field intensities up 0.2 V/A. A rigid/polarizable potential was used model water rigid/nonpolarizable utilized methane. In field, it found that average...

A single-sided transient plane source technique has been used to determine the thermal conductivity and diffusivity of a compacted methane hydrate sample over temperature range 261.5−277.4 K at gas-phase pressures ranging from 3.8 14.2 MPa. The average conductivity, 0.68 ± 0.01 W/(m·K), diffusivity, 2.04 × 10-7 0.04 m2/s, values are, respectively, higher lower than previously reported values. Equilibrium molecular dynamics (MD) simulations have also performed in NPT ensemble estimate for...

The electronic properties and photocatalytic activity of nitrogen (N) and/or tungsten (W)-doped anatase are calculated using density functional theory. For N-doping, isolated N 2p states above the top valence band responsible for experimentally observed redshifts in optical absorption edge. W-doping, W 5d below conduction lead to gap narrowing; transition energy is reduced by 0.2 eV. Addition N-doped system yields significant narrowing 0.5 This rationalizes recent experimental data which...

Nonequilibrium molecular dynamics simulations of hen egg white lysozyme have been performed in the canonical ensemble at 298 K presence external electromagnetic fields varying intensity microwave to far-infrared frequency range. Significant nonthermal field effects were noted, such as marked changes protein's secondary structure which led accelerated incipient local denaturation relative zero-field conditions. This occurred primarily a consequence alignment total dipole moment with field,...

UV-Vis spectra are calculated using time-dependent density functional theory for several organic dyes – 4-(N, N-dimethylamino) benzonitrile, alizarin, squaraine, polyene-linker dyes, oligothiophene-containing coumarin (NKX series) and triphenylamine-donor dyes. Most of these (except, the first two) or their derivatives considered to be promising dye-sensitized solar cells. An accurate description photophysics such is imperative understanding creating better To this end, we studied within...

Nonequilibrium molecular dynamics simulations have been performed to investigate the thermal-driven breakup of both spherical methane hydrate nanocrystallites (with radii approximately 18 and 21 Å) planar interfaces in liquid water at 280–340 K. The melting temperatures each cluster were estimated, dissociation was observed be strongly dependent on temperature, with higher rates larger overtemperatures vis-a-vis melting. For Å radius nanocrystals, also seen size, different compositions (85%,...

We have carried out classical molecular dynamics of various surfaces TiO2 with its interface water. report the geometrical features first and second monolayers water using a Matsui Akaogi (MA) force field for surface flexible single point charge model molecules. show that MA can be applied to other than rutile (110). It was found OH bond lengths, H–O–H angles dipole moments do not vary due nature surface. However, their orientation within suggest planar (001) anatase may play an important...

The response of water to externally applied electric fields is central relevance in the modern world, where many extraneous are ubiquitous. Historically, application external non-equilibrium molecular dynamics has been restricted, by and large, relatively inexpensive, more or less sophisticated, empirical models. Here, we report long-time ab initio both static oscillating (time-dependent) fields, therefore opening up a new vista rigorous studies electric-field effects on dynamical systems...

How materials' crystalline structure influences the underlying electronic configuration, along with redox properties, and plays a pivotal role in electrocatalysis is an intriguing question. Here, solution combustion-synthesized La2–xSrxNiO4+δ (x = 0–0.8) Ruddlesden–Popper (RP) oxides were explored for electrocatalytic methanol oxidation reaction. Optimal doping of bivalent Sr2+ A site enabled tetragonal distortion Ni2+ to Ni3+ that resulted ultimately enhanced covalent hybridization Ni 3d–O...

Nonequilibrium molecular dynamics simulations of water have been performed in the isothermal–isobaric ensemble presence external electromagnetic fields varying intensity microwave to far-infrared frequency range, using a rigid/polarizable and flexible/nonpolarizable potential model, from 260 400 K. Significant alterations mobility hydrogen bonding patterns were found vis-à-vis zero-field conditions. In addition, influence on these observations was gauged by means comparison with pure...