相关论文: Modeling nanoconfinement effects using active lear…
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…
Highly energetic electron-hole pairs (hot carriers) formed from plasmon decay in metallic nanostructures promise sustainable pathways for energy-harvesting devices. However, efficient collection before thermalization remains an obstacle for…
Computation of gas dispersal in urban places or hilly grounds requires a large amount of computer time when addressed with conventional multidimensional models. Those are usually based on two-phase flow or Navier-Stokes equations. Different…
The keyhole phenomenon has been widely observed in laser materials processing, including laser welding, remelting, cladding, drilling, and additive manufacturing. Keyhole-induced defects, primarily pores, dramatically affect the performance…
We formulate a data-driven, physics-constrained closure method for coarse-scale numerical simulations of turbulent fluid flows. Our approach involves a closure scheme that is non-local both in space and time, i.e. the closure terms are…
Small metal clusters are of fundamental scientific interest and of tremendous significance in catalysis. These nanoscale clusters display diverse geometries and structural motifs depending on the cluster size; a knowledge of this…
We have established the detailed phase diagram of the prototypical deep eutectic solvent ethaline (ethylene glycol / choline chloride 2:1) as a function of the hydration level, in the bulk state and confined in the nanochannels of…
The numerical simulation of a Poiseuille flow in a narrow channel using the molecular dynamics simulation (MDS) is performed. Poiseuille flow of liquid Argon in a carbon nanochannel is simulated by embedding the fluid particles in a uniform…
Capturing and predicting the effective mechanical properties of highly porous cellular media still represents a significant challenge for the research community, due to their complex structural interdependencies and known size effects.…
Soft porous crystals present a challenge to molecular dynamics simulations with flexible size and shape of the simulation cell (i.e., in the NPT ensemble), since their framework responds very sensitively to small external stimuli. Hence,…
Superhydrophobicity is connected to the presence of gas pockets within surface asperities. Upon increasing the pressure this "suspended" state may collapse, causing the complete wetting of the rough surface. In order to quantitatively…
Mathematically modeling complex transport phenomena at the molecular level can be a powerful tool for identifying transport mechanisms and predicting macroscopic properties. We use two different stochastic time series models, parameterized…
Confinement has been suggested as a tool to tune the self-assembly properties of nanoparticles, surfactants, polymers and colloids. In this way, we explore the phase diagram of Janus nanoparticles using Molecular Dynamics simulations. The…
Understanding transport subject to molecular-scale confinement is key to advancing nanofluidics, yet classical hydrodynamic laws often fail at these scales. Here, we study a model system: transport of toluene as a solvent and small…
Detailed understanding of the coupling between fluid flow and solid deformation in porous media is crucial for the development biomedical devices and novel energy technologies relating to a wide range of geological and biological processes.…
Emergent phenomena share the fascinating property of not being obvious consequences of the design of the system in which they appear. This characteristic is no less relevant when attempting to simulate such phenomena, given that the outcome…
Nanoparticles with different surface morphologies that straddle the interface between two immiscible liquids are studied via molecular dynamics simulations. The methodology employed allows us to compute the interfacial free energy at…
We present a hybrid continuum-atomistic scheme which combines molecular dynamics (MD) simulations with on-the-fly machine learning techniques for the accurate and efficient prediction of multiscale fluidic systems. By using a Gaussian…
Here we present a computational study of the thermodynamic and structural properties of bulk and confined (1,1,1,3,3-pentafuorobutane) with different lengths of the carbon backbone. The DREIDING force field model has been used in the method…
Hypothesis:Diffusion in confinement is an important fundamental problem with significant implications for applications of supported liquid phases. However, resolving the spatially dependent diffusion coefficient, parallel and perpendicular…