相关论文: Breaking the Sabatier Principle by Dynamic Adsorpt…
Developing single atom catalysts (SACs) for chemical reactions of vital importance in renewable energy sector has emerged as a need of the hour. In this perspective, transition metal based SACs with monolayer phosphorous (phosphorene) as…
Conformational phases of a semiflexible off-lattice homopolymer model near an attractive substrate are investigated by means of multicanonical computer simulations. In our polymer-substrate model, nonbonded pairs of monomers as well as…
The rational design of hydrogen evolution reaction (HER) electrocatalysts which are competitive with platinum is an outstanding challenge to make power-to-gas technologies economically viable. Here, we introduce the delafossites PdCrO$_2$,…
Heterogeneous nucleation on catalytic surfaces plunged into a fluid is described through a stochastic model. To generate this non-equilibrium process we assume that the turn on of a electrostatic potential triggers a complex dynamics that…
Magnetohydrodynamics (MHD) describes the interaction between electrically conducting fluids and electromagnetic fields. We propose and analyze a symplectic, second-order algorithm for the evolutionary MHD system in Els\"asser variables. We…
We propose \emph{Scalar-Tensor Baryogenesis} (STB), in which the $C\!P$-violating bias needed for baryogenesis is sourced by the \emph{gravitational} scalars that appear in scalar-tensor representations of modified gravity. Derivative…
Supercooled water exhibits remarkably slow dynamics similar to the behavior observed for various glass-forming liquids. The local order of tetrahedral structures due to hydrogen-bonds (H-bonds) increases with decreasing temperature. Thus,…
It has been suggested that major transitions in evolution require the emergence of novelties, often associated to the cooperative behaviour of previously existing objects or agents. A key innovation involves the first cooperative…
The purpose of this article is to provide a simple proof of the hydrodynamic and hydrostatic behavior of the SSEP in contact with reservoirs which inject and remove particles in a finite size windows at the extremities of the bulk. More…
Hydrodynamic electron flow is experimentally observed in the differential resistance of electrostatically defined wires in the two-dimensional electron gas in (Al,Ga)As heterostructures. In these experiments current heating is used to…
The kinetic behavior of a phase field model of electrochemistry is explored for advancing (electrodeposition) and receding (electrodissolution) conditions in one dimension. We described the equilibrium behavior of this model in [J. E.…
The activity of metal catalysts depends sensitively on dynamic structural changes that occur during operating conditions. The mechanistic understanding underlying such transformations in small Pt nanoparticles (NPs) of $\sim1-5$ nm in…
A new type of disorder-driven electronic percolation transition is found for two-dimensional electron gas (2DEG), based on a quantum cellular automaton model. This transition is shown to be accompanied with a metal-insulator transition, as…
Hydrophobic polyelectrolytes (HPE) can solubilize bilayer membranes, form micelles or can reversibly aggregate as a function of pH. The transitions are often remarkably sharp. We show that these cooperative transitions occur by a…
The temperature-induced structural and electronic transformation in VO$_2$ between the monoclinic M1 and tetragonal rutile phases was studied by means of \textit{ab initio} molecular dynamics, based on density functional theory with Hubbard…
We analyze the pressure-induced metal-insulator transition in a two-dimensional vertical stack of $H_2$ molecules in x-y plane, and show that it represents a striking example of the Mott-Hubbard-type transition. Our combined exact…
We present a non-standard Hubbard model applicable to arbitrary single-particle potential profiles and inter-particle interactions. Our approach involves a novel treatment of Wannier functions, free from the ambiguities of conventional…
A Bayesian calibration, using experimental data from 2.76 $A$ TeV Pb-Pb collisions at the LHC, of a novel hybrid model is presented in which the usual pre-hydrodynamic and viscous relativistic fluid dynamic (vRFD) stages are replaced by a…
With the progress of nano-technology, thermodynamics also has to be scaled down, calling for specific protocols to extract and measure work. Usually, such protocols involve the action of an external, classical field (the battery) of…
We consider a model of electrons at zero temperature, with a repulsive interaction which is a function of the energy transfer. Such an interaction can arise from the combination of electron-electron repulsion at high energies and the weaker…