相关论文: Structural and dynamical properties of nanoconfine…
We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes, with different degrees of eccentricity at 300K. We found a water structural transition between tubular-like to single-file for the (7,7)…
Water is a ubiquitous liquid with unique physico-chemical properties, whose nature has shaped our planet and life as we know it. Water in restricted geometries has different properties than in bulk. Confinement can prevent low-temperature…
Equilibrium molecular dynamics simulations are used to investigate the effect of phase transitions on the transport properties of highly-confined water between parallel graphene sheets. An abrupt reduction by several orders of magnitude in…
Confinement can modify the dynamics, the thermodynamics and the structural properties of liquid water, the prototypical anomalous liquid. By considering a general anomalous liquid, suitable for globular proteins, colloids or liquid metals,…
Nanoconfined water plays a crucial role in nanofluidics, biology, and cutting-edge technologies. The process of melting water monolayers and quasi-two-dimensional confined water involves, as an intermediate stage, the hexatic phase--a state…
The formation of monolayer and multilayer ice with a square lattice structure has recently been reported on the basis of transmission electron microscopy experiments, renewing interest in confined two dimensional ice. Here we report a…
We perform molecular dynamics simulations of 512 water-like molecules that interact via the TIP5P potential and are confined between two smooth hydrophobic plates that are separated by 1.10 nm. We find that the anomalous thermodynamic…
Water and water-mediated interactions determine thermodynamic and kinetics of protein folding, protein aggregation and self-assembly in confined spaces. To obtain insights into the role of water in the context of folding problems, we…
Through Monte Carlo simulations and the Associating Lattice Gas Model, the phases of a two-dimensional fluid under hydrophilic confinement are evaluated. The model, in its unconfined version, reproduces the anomalous behavior of water…
Using molecular dynamic simulations we study a waterlike model confined between two fixed hydrophobic plates. The system is tested for density, diffusion and structural anomalous behavior and compared with the bulk results. Within the range…
In this paper we present a review on our recent experimental investigations into the phase behavior of the deeply cooled water confined in a nanoporous silica material, MCM-41, with elastic neutron scattering technique. Under such strong…
The Bernal-Fowler ice rules stipulate that each water molecule in an ice crystal should form four hydrogen bonds. However, in extreme or constrained conditions, the arrangement of water molecules deviates from conventional ice rules,…
The monograph summarizes the studies of the temperature limits for the existence of a supercooled liquid phase of the components of nanodisperse structures. Original in situ methods for studying supercooling during crystallization in…
In this work we examine the nucleation from NaCl aqueous solutions within nano-confined environments, employing enhanced sampling molecular dynamics simulations integrated with machine learning-derived reaction coordinates. Through our…
Water plays a key role in biological membrane transport. In ion channels and water-conducting pores (aquaporins), one dimensional confinement in conjunction with strong surface effects changes the physical behavior of water. In molecular…
New experiments for water at the surface of proteins at very low temperature display intriguing dynamic behaviors. The extreme conditions of these experiments make it difficult to explore the wide range of thermodynamic state points needed…
Single particle dynamics of water confined in a nanopore is studied through Computer Molecular Dynamics. The pore is modeled to represent the average properties of a pore of Vycor glass. Dynamics is analyzed at different hydration levels…
The structure of water confined in MCM41 silica cylindrical pores is studied to determine if confined water really is simply a version of the bulk liquid which can be substantially supercooled without crystallisation. A combination of total…
Previous studies of the structure of liquid water under pressure performed by neutron diffraction, allowed us to establish two structural limits in liquid water. These two limits are closely connected to the two known forms of amorphous ice…
We use Molecular Dynamics simulations to study how the nanopore and the fluid structures affects the dynamic, thermodynamic and structural properties of a confined anomalous fluid. The fluid is modeled using an effective pair potential…