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We study the influence of polarity on the binding and diffusion of single conjugated organic molecules on the inorganic (10-10) zinc oxide surface by means of all-atom molecular dynamics simulations at room temperature and above. In…
Hybrid systems consisting of organic molecules at inorganic semiconductor surfaces are gaining increasing importance as thin film devices for optoelectronics. The efficiency of such devices strongly depends on the collective behavior of the…
We study the physisorption of organic oligomers on the ZnO($10\bar{1}0$) surface using first-principles density-functional theory and non-empirical embedding methods. We find that both in-plane location and orientation of the molecules are…
We study the diffusive dynamics of a Brownian particle in proximity of a flat surface under non-equilibrium conditions, which are created by an anisotropic thermal environment with different temperatures being active along distinct spatial…
Using a simple theoretical model of a nanoscale asymmetric particle/molecule with asymmetric structure or/and asymmetric charge distribution, here using a charge dipole as an example, we show that there is unidirectional transportation…
Rolling of a small sphere on a solid support is governed by a non-linear friction that is akin to the Coulombic dry fiction. No motion occurs when the external field is weaker than the frictional resistance. However, with the intervention…
Using large scale molecular dynamics simulations we study the orientational dynamics of a heated Janus particle which exhibits self-propulsion. The asymmetry in the microscopic interaction of the colloid with the solvent is implemented by…
We deal with a long-standing problem about how to design an energy-stable numerical scheme for solving the motion of a closed curve under {\sl anisotropic surface diffusion} with a general anisotropic surface energy $\gamma(\boldsymbol{n})$…
Electron paramagnetic resonance (EPR) study of air-physisorbed defective carbon nano-onions evidences in favor of microwave assisted formation of weakly-bound paramagnetic complexes comprising negatively-charged O2- ions and edge carbon…
Colloidal spheres with a partial platinum surface coating perform auto-phoretic motion when suspended in hydrogen peroxide solution. We present a theoretical analysis of the self-propulsion velocity of these particles using a continuum…
A numerical investigation was undertaken to elucidate the propagation of electromagnetic surface waves guided by the planar interface of two temperature-sensitive materials. One partnering material was chosen to be isotropic and the other…
The diffusive transport of biased Brownian particles in a two-dimensional symmetric channel is investigated numerically considering both the no-flow and the reflection boundary conditions at the channel boundaries. Here, the geometrical…
First-principles calculations are performed to investigate the interaction of physisorbed small molecules, including CO, H2, H2O, NH3, NO, NO2, and O2, with phosphorene, and their energetics, charge transfer, and magnetic moment are…
Wurtzite-ZnO is a wide-bandgap polar material with a ferroelectric-switching barrier that is too high to utilize, but the barrier can be reduced and switching observed in substituted materials such as Zn0.5Mg0.5O. Here, we seek to…
Active (i.e., self-propelled or swimming) particles moving through an isotropic fluid exhibit conventional diffusive behavior. We report anomalous diffusion of an active particle moving in an anisotropic, nematic background. Whilst the…
We theoretically study the phenomenon of self-propulsion through Casimir forces in thermal non-equilibrium. Using fluctuational electrodynamics, we derive a formula for the self-propulsion force for an arbitrary small object in two…
Simple finite differencing of the anisotropic diffusion equation, where diffusion is only along a given direction, does not ensure that the numerically calculated heat fluxes are in the correct direction. This can lead to negative…
Charged particles in a magnetosphere are spontaneously attracted to a planet while increasing their kinetic energy via inward diffusion process. A constraint on particles' micro-scale adiabatic invariants restricts the class of motions…
The anisotropic diffusion of electrons with various rigidity and the anomalous conductivity of a collisionless plasma in the presence of Weibel-generated quasi-static turbulent and uniform external magnetic fields are examined. Using an…
Organic/inorganic donor-acceptor interfaces are gaining growing attention in organic photovoltaic applications as each component of the interface offers unique attributes. Here we use hybrid-density functional theory to examine the…