Related papers: Modeling nanoconfinement effects using active lear…
Although continuum theories have been proven quite robust to describe confined fluid flow at molecular length scales, molecular dynamics (MD) simulations reveal mechanistic insights into the interfacial dissipation processes. Most MD…
One of the most promising applications in nanoscience is the design of new materials to improve water permeability and selectivity of nanoporous membranes. Understanding the molecular architecture behind these fascinating structures and how…
Ionic liquids constrained at interfaces or restricted in subnanometric pores are increasingly employed in modern technologies, including energy applications. Understanding the details of their behavior in these conditions is therefore…
This work aims to improve fuel chamber injectors' performance in turbofan engines, thus implying improved performance and reduction of pollutants. This requires the development of models that allow real-time prediction and improvement of…
The paper analyzes theoretically the influence of fullerenes on the characteristics of $\mathrm{Al/C}_{60}$ composites. The molecular dynamics method is used to study the dependences of density and stiffness constants on the concentration…
Nanoscale confinement of molecules in a fluid can result in enhanced viscosity, local fluidic order, or collective motion. Confinement also affects ion transport and/or the rate and equilibrium concentration in a chemical reaction, all of…
Active learning (AL) can drastically accelerate materials discovery; its power has been shown in various classes of materials and target properties. Prior efforts have used machine learning models for the optimal selection of physical…
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…
Understanding how colloidal suspensions behave in confined environments has a striking relevance in practical applications. Despite the fact that the behaviour of colloids in the bulk is key to identify the main elements affecting their…
In this work, an efficient physics-constrained deep learning model is developed for solving multiphase flow in 3D heterogeneous porous media. The model fully leverages the spatial topology predictive capability of convolutional neural…
We investigate the effect of cylindrical nano-confinement on the phase behaviour of a rigid model of carbon dioxide using both molecular dynamics and well tempered metadynamics. To this aim we study a simplified pore model across a…
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…
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…
We use molecular dynamics simulations to investigate the displacement of a simple butterfly-like molecular motor inside nanopores of various radii filled with a viscous medium. The medium is modeled with a versatile potential that may be…
We explore by molecular dynamic simulations the thermodynamical behavior of an anomalous fluid confined inside rigid and flexible nanopores. The fluid is modeled by a two length scale potential. In the bulk this system exhibits the density…
Methane adsorption and its effect on fluid flow in shale matrix are investigated through multi-scale simulation scheme by using molecular dynamics (MD) and lattice Boltzmann (LB) methods. Equilibrium MD simulations are conducted to study…
Confinement strongly influences electrochemical systems, where structural control has enabled advances in nanofluidics, sensing, and energy storage. In electric double-layer capacitors (EDLCs), or supercapacitors, energy density is governed…
Lubricated friction is a multiscale problem where molecular processes dictate the macroscopic response of the system. Traditional lubrication models rely on semi-empirical constitutive relations, which become unreliable under extreme…
Hemodynamic parameters such as pressure and wall shear stress play an important role in diagnosis, prognosis, and treatment planning in cardiovascular diseases. These parameters can be accurately computed using computational fluid dynamics…
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…