CO2 sequestration and enhanced gas recovery (CS-EGR) is a viable option with enormous
potentials to produce shale gas. However, the microscopic competitive sorption behaviors of …

The quantum size and shape effects are often considered difficult to distinguish from each
other because of their coexistence. Essentially, it is possible to separate them and focus …

The structure of water molecules near a hydrophobic solute remains elusive despite a long
history of scrutiny. Here, we re-examine the subtle issue by a combination of thermodynamic …

Thermodynamic properties of confined systems depend on sizes of the confinement domain
due to quantum nature of particles. Here we show that shape also enters as a control …

Density fluctuations in liquid water are at the heart of numerous phenomena associated with
hydrophobic effects such as protein folding and the interaction between biomolecules. One …

Using molecular-dynamics simulation, we have calculated the interfacial free energy γ
between a hard-sphere fluid and hard spherical and cylindrical colloidal particles, as …

We report a Monte Carlo simulation study of length-scale-dependent density fluctuations in
cavities in the coarse-grained mW representation of water at ambient conditions …

The excess chemical potential μ ex (σ, η) of a test hard spherical particle of diameter σ in a
fluid of hard spheres of diameter σ 0 and packing fraction η can be computed with high …

We report molecular-dynamics (MD) simulation results for the surface free energy of a hard-
sphere fluid at cylindrical and spherical hard walls of different radii. The precision of the …

In this work we study the lock–key model successfully used in supramolecular chemistry and
particles self-assembly and gain further insight into the infinite diluted limit of the lock and …