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We study the behavior of ambient temperature water under the combined effects of nanoscale confinement and applied electric field. Using molecular simulations we analyze the thermodynamic causes of field-induced expansion at some, and…
The ability to trap and to manipulate individual atoms is at the heart of current implementations of quantum simulations, quantum computing, and long-distance quantum communication. Controlling the motion of larger particles opens up yet…
Using molecular dynamics simulations, we reveal emergent properties of hydrated electrode interfaces that while molecular in origin are integral to the behavior of the system across long times scales and large length scales. Specifically,…
Most water in the universe may be superionic, and its thermodynamic and transport properties are crucial for planetary science but difficult to probe experimentally or theoretically. We use machine learning and free energy methods to…
Bulk and nanoconfined liquids have initially very different physics; for instance, nanoconfined liquids show stratification and position-dependent relaxation processes. A number of similarities between bulk and nanoconfined liquids have…
Recent first-principle calculations unveiled a distinctive dynamic behavior in water molecule rotation during the melting process of highly confined water, indicating a notable time-scale separation in diffusion. In this short paper, we…
Recent work has suggested that nanoconfined water may exhibit superionic proton transport at lower temperatures and pressures than bulk water. Using first-principles-level simulations, we study the role of nuclear quantum effects in…
In the last decades a large effort has been devoted to the study of water confined in hydrophobic geometries at the nanoscale (tubes, slit pores), because of the multiple technological applications of such systems, ranging from drugs…
Coarse grained molecular dynamics simulations are presented in which the sensitivity of the ice nucleation rate to the hydrophilicity of a graphene nanoflake is investigated. We find that an optimal interaction strength for promoting ice…
A molecular dynamics simulation of SPC/E water confined in a Silica pore is presented. The pore has been constructed to reproduce the average properties of a pore of Vycor glass. Due to the confinement and to the presence of a strong…
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…
The phase behavior of hydrocarbon fluids confined in porous media has been reported to deviate significantly from that in the bulk environment due to the existence of sub-10nm pores. Though experiments and simulations have measured the…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
Molecular dynamics simulations have been performed to determine the three-phase coexistence temperature for a methane hydrate system in equilibrium with a NaCl solution and a methane gas phase. The direct coexistence technique is used…
We investigate the dynamics of water confined in soft ionic nano-assemblies, an issue critical for a general understanding of the multi-scale structure-function interplay in advanced materials. We focus in particular on hydrated…
When particles suspended in a fluid are driven through a regular lattice of cylindrical obstacles, the particle motion is usually not simply in the direction of the force, and in the high Peclet number limit particle trajectories tend to…
Liquid water is reluctant to lose hydrogen-bond coordination. Here we reveal that it also demands contraction and reorientation of the second molecular shell to compensate for coordination defects. Such molecular principle will be shown to…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
The electric dipole moments of $(H_{2}O)_{n}DCl$ ($n=3-9$) clusters have been measured by the beam deflection method. Reflecting the (dynamical) charge distribution within the system, the dipole moment contributes information about the…
A popular hypothesis that explains the anomalies of supercooled water is the existence of a metastable liquid-liquid transition hidden below the line of homogeneous nucleation. If this transition exists and if it is terminated by a critical…