相关论文: A Monte Carlo simulation study on the wetting beha…

A simple two dimensional model of a phase growing on a substrate is introduced. The model is characterized by an adsorption rate q, and a desorption rate p. It exhibits a wetting transition which may be viewed as an unbinding transition of…

We present results of a Monte Carlo study of temperature-programmed desorption in a model system with attractive lateral interactions. It is shown that even for weak interactions there are large shifts of the peak maximum temperatures with…

We report on a Monte-Carlo study of two-dimensional Ginzburg-Landau superconductors in a magnetic field which finds clear evidence for a first-order phase transition characterized by broken translational symmetry of the superfluid density.…

We consider a 3-dimensional lattice model of a network-forming fluid, which has been recently investigated by Girardi and coworkers by means of Monte Carlo simulations [J. Chem. Phys. \textbf{126}, 064503 (2007)], with the aim of describing…

Melting is a high temperature process that requires extensive sampling of configuration space, thus making melting temperature prediction computationally very expensive and challenging. Over the past few years, I have built two methods to…

Dynamical crossover in water is studied by means of computer simulation. The crossover temperature is calculated from the behavior of velocity autocorrelation functions. The results are compared with experimental data. It is shown that the…

Predictive simulation of surface chemistry is of paramount importance for progress in fields from catalysis to electrochemistry and clean energy generation. Ab-initio quantum many-body methods should be offering deep insights into these…

While the 3d Ising model has defied analytic solution, various numerical methods like Monte Carlo, MCRG and series expansion have provided precise information about the phase transition. Using Monte Carlo simulation that employs the Wolff…

In this work the path integral formulation for rigid rotors, proposed by M\"user and Berne [Phys. Rev. Lett. {\bf 77}, 2638 (1996)], is described in detail. It is shown how this formulation can be used to perform Monte Carlo simulations of…

A simple solid-on-solid model, proposed earlier to describe overlayer-induced faceting of bcc(111) surface, is applied to faceting of spherical surfaces covered by adsorbate monolayer. Monte Carlo simulation results show that morphology of…

In the emergent field of quantum technology, the ability to manage heat at the nanoscale and in cryogenic conditions is crucial for enhancing device performance in terms of noise, coherence, and sensitivity. Here, we demonstrate the active…

Electric dipoles of water molecules, enclosed singly in regularly spaced nanopores of a cordierite crystal, become ordered at low temperature due to their mutual interaction and show the frequency dependence of their dielectric…

In the study of phase transitions a very few models are accessible to exact solution. In the most cases analytical simplifications have to be done or some numerical technique has to be used to get insight about their critical properties.…

Modification of surfaces to enable dropwise condensation is a promising approach for achieving high condensation rates. In this work, we present an experimental study on condensation of water on copper surfaces coated with an ultrathin, 5…

We systematically investigate the chemical vapor deposition growth of graphene on Ge(110) as a function of the deposition temperature close to the Ge melting point. By merging spectroscopic and morphological information, we find that the…

Using Quantum Monte Carlo (QMC) calculations, we investigate the insulator-metal transition observed in liquid hydrogen at high pressure. Below the critical temperature of the transition from the molecular to the atomic liquid, the…

Reducing carbon dioxide emissions has become a must in society, being crucial to find alternatives to supply the energy demand. Adsorption-based cooling and heating technologies are receiving attention for thermal energy storage…

The low-energy theory of graphene exhibits spontaneous chiral symmetry breaking due to pairing of quasiparticles and holes, corresponding to a semimetal-insulator transition at strong Coulomb coupling. We report a Lattice Monte Carlo study…

Velocity and temperature distributions are both crucial for modeling compressible wall-bounded turbulent flows. The compressible law of the wall for velocity has been extensively examined through velocity transformations. However, a…

In the present paper we perfomrm molecular dynamics simulation of liquid carbon with a machine-learning potential GAP-20. We show that within the framework of this model carbon demonstrates a relatively low critical temperature, which can…