相关论文: CO2 packing polymorphism under confinement in cyli…
We use molecular simulations of an ionic liquid in contact with a range of nanoporous carbons to investigate correlations between ion size, pore size, pore topology and properties of the adsorbed ions. We show that diffusion coefficients…
Confinement has generally the effect of suppressing order in condensed matter. Indeed, phase transitions such as freezing, or the superfluid transition in liquid helium, occur at lower temperatures in confinement than they do in the bulk.…
In this work we describe the thermodynamics and mechanism of CO$_2$ polymorphic transitions under pressure from form I to form III combining standard molecular dynamics, well-tempered metadynamics and committor analysis. We find that the…
We employ the state-of-the-art molecular dynamics simulations to study the kinetics of phase separation and aging phenomena of segregating binary fluid mixtures imbibed in porous materials. Different random porous structures are considered…
The immense interest in carbon nanomaterials continues to stimulate intense research activities aimed to realize carbon nanowires, since linear chains of carbon atoms are expected to display novel and technologically relevant optical,…
Understanding heat transfer characteristics of phase change and enhancing thermal energy transport in nanoscale are of great interest in both theoretical and practical applications. In the present study, we investigated the nanoscale…
It is well-known that the liquid properties in a strongly confined system can be very different from their ordinary behaviors in an extended system, due to the competition between the thermal energy and the interaction energy. Here we show…
We present results of molecular simulations that predict the phases formed by the self-assembly of model nanospheres functionalized with a single polymer "tether", including double gyroid, perforated lamella and crystalline bilayer phases.…
By means of numerical simulations, we study the influence of confinement on three-dimensional random close packed (RCP) granular materials subject to gravity. The effects of grain shape (spherical or polyhedral) and polydispersity on this…
Using molecular dynamics simulations we study the slow dynamics of a hard sphere fluid confined in a disordered porous matrix. The presence of both discontinuous and continuous glass transitions as well as the complex interplay between…
We analyze the molecular dynamics heterogeneity of the liquid crystal 4-n-octyl-4'-cyanobiphenyl nanoconfined in porous silicon. We show that the temperature dependence of the dynamic correlation length ?wall, which measures the distance…
Packing under confinement could generate rich ordered structures through entropic effects, which is a fundamental problem in condensed matter, biophysics and material science. The influence of confinement to the anisotropic hard…
In this work, molecular dynamics simulations are performed to estimate the equilibrium pressure of liquid confined in nanopores. The simulations show that the pressure is highly sensitive to the pore size and can significantly change from…
We have studied phase behavior of hard gaussian overlap molecules with small anisotropic parameter confined in two plane parallel structureless hard walls. Our investigation based on standard constant-NPT Monte Carlo molecular simulation…
Nanoconfinement generally leads to drastic effect on the physical and chemical properties of ionic liquids. Here we investigate how the electrochemical reactivity in such media may be impacted inside nanoporous carbon electrodes. To this…
Motivated by recent nanofluidics experiments, we use Brownian dynamics and Monte Carlo simulations to study the conformation, organization and dynamics of two polymer chains confined to a single box-like cavity. The polymers are modeled as…
Monodisperse circular disks have been collectively packed in confined geometries using a Monte Carlo method where the compaction is propelled by two- dimensional stochastic agitation. We have found that confinement (i.e., finite-size plus…
The remaining dynamical degrees of freedom of molecular fluids confined into capillaries of nano to sub-nanometer diameter are of fundamental relevance for future developments in the field of nanofluidics. These properties cannot be simply…
The geometry of walls forming a narrow pore may qualitatively affect the phase behaviour of the confined fluid. Specifically, the nature of condensation in nanopores formed of sinusoidally-shaped walls (with amplitude $A$ and period $P$) is…
Mg-MOF-74 is a metal-organic framework (MOF) that exhibits a high capacity for CO$_2$ adsorption. Given the importance of CO$_2$ confinement in Mg-MOF-74 for capture and storage applications, it is important to understand the structural and…