相关论文: Stability of Ca-montmorillonite hydrates: A comput…
Methane clathrate hydrates, particularly those with an sI structure, are significant due to their potential as energy resources and their impact on gas pipelines. In this study, a two-dimensional (2D) lattice-gas model is employed to…
The roles of applied strain and temperature on the hydration dynamics of cement paste are uncovered in the present study. We find that the system hardens over time through two different aging processes. The first process dominates the…
We present path integral Monte Carlo simulation results for the equation of state of solid parahydrogen between $ 0.024 \, {\r{A}}^{-3} $ and $ 0.1 \, {\r{A}}^{-3} $ at $ T = 4.2 \, $ K. The simulations are performed using non-additive…
Accurate and computationally accessible models of liquid film flows allow for optimizing coating processes such as hot-dip galvanization and vertical slot-die coating. This paper extends the classic three-dimensional integral boundary layer…
We report 3D numerical simulations of the flow of an electrically conducting fluid in a spherical shell when a magnetic field is applied. Different spherical Couette configurations are investigated, by varying the rotation ratio between the…
Shapes of colloids matter at liquid interfaces. We explore the interactions between rough-surfaced nanocolloids at the air--water interface through the compaction of monolayers experimentally and numerically. Sufficiently rough systems…
We describe a simulation method for the accurate study of the equilibrium freezing properties of polydisperse fluids under the experimentally relevant condition of fixed polydispersity. The approach is based on the phase switch Monte Carlo…
We present new molecular dynamics results for the pressure of the pure hard disk fluid up to the hexatic transition (about reduced density 0.9). The data combined with the known virial coefficients (up to $B_{10}$) are used to build an…
The preferential formation of one solid over the other, as it precipitates out from the melt at specific temperatures, is often explained by invoking a competition between thermodynamic and kinetic control. A quantitative theory, however,…
High-pressure phases of the hybrid perovskite MAPbBr3 have been investigated in detail using a novel machine learning force field (MLFF). MLFF simulations successfully reproduce the sequence of pressure-induced phase transitions from the…
Molecular modelling and simulation of the surface tension of fluids with force fields is discussed. 29 real fluids are studied, including nitrogen, oxygen, carbon dioxide, carbon monoxide, fluorine, chlorine, bromine, iodine, ethane,…
Two-dimensional fullerene networks have been synthesized in several forms [Hou et al., Nature 606, 507 (2022)], and it is unknown which monolayer form is stable at ambient condition. Using first principles calculations, I show that the…
We present a linear analysis of a minimal model of moist convection under a variety of atmospheric conditions. The stationary solutions that we analyze include both fully saturated and partially unsaturated atmospheres in both…
It is well established that dilute active dopants can melt an arrested amorphous solid by enhancing cage breaking and accelerating structural relaxation. Yet it remains unclear whether increasing persistence simply amplifies this effective…
Salt precipitation near injection wells can reduce permeability, induce excess pressure buildup, and reduce injectivity within days to weeks of CO2 injection, yet the pore-scale mechanisms coupling multiphase flow, evaporation, and…
We describe two distinct approaches to obtaining cloud point densities and coexistence properties of polydisperse fluid mixtures by Monte Carlo simulation within the grand canonical ensemble. The first method determines the chemical…
We present a two-phase field model and a hybrid particle-phase field model to simulate dilute colloidal sedimentation and flotation near a liquid-gas interface (or fluid-fluid interface in general). Both models are coupled to the…
The crystallization of a metastable melt is one of the most important non equilibrium phenomena in condensed matter physics, and hard sphere colloidal model systems have been used for several decades to investigate this process by…
By employing first-principles metadynamics simulations, we explore the 300 K structures of solid hydrogen over the pressure range 150-300 GPa. At 200 GPa, we find the ambient-pressure disordered hexagonal close-packed (hcp) phase transited…
The structural and dynamical properties of ultra-soft colloids - star polymers - exposed to a uniform external force field are analyzed applying the multiparticle collision dynamics approach, a hybrid coarse-grain mesoscale simulation…