Related papers: Modeling nanoconfinement effects using active lear…
Molecular dynamics simulations are carried out to explore the dynamical crossover phenomenon in strongly confined and mildly supercooled water in graphene oxide nanopores. In contrast to studies where confinement is used to study the…
Simulation techniques based on accurate and efficient representations of potential energy surfaces are urgently needed for the understanding of complex aqueous systems such as solid-liquid interfaces. Here, we present a machine learning…
We train a deep convolutional neural network to predict hydrodynamic results for flow coefficients, average transverse momenta and charged particle multiplicities in ultrarelativistic heavy-ion collisions from the initial energy density…
Apparent liquid permeability (ALP) in ultra-confined permeable media is primarily governed by the pore confinement and fluid-rock interactions. A new ALP model is required to predict the interactive effect of the above two on the flow in…
We use molecular dynamics simulations to study the behavior of supercooled water subject to different stimuli from a diluted azobenzene hydrophobic probe. When the molecular motor does not fold, it acts as a passive probe, modifying the…
The discovery of new energetic materials is critical for advancing technologies from defense to private industry. However, experimental approaches remain slow and expensive while computational alternatives require accurate material property…
Hydrodynamics is known to have strong effects on the kinetics of phase separation. There exist open questions on how such effects manifest in systems under confinement. Here, we have undertaken extensive studies of the kinetics of phase…
The behavior of a confined spherical symmetric anomalous fluid under high external pressure was studied with Molecular Dynamics simulations. The fluid is modeled by a ore-softened potential with two characteristic length scales, which in…
The folding of RNA and DNA strands plays crucial roles in biological systems and bionanotechnology. However, studying these processes with high-resolution numerical models is beyond current computational capabilities due to the timescales…
We investigate nanoflows through dilute disordered media by means of joint lattice Boltzmann (LB) and molecular dynamics (MD) simulations -- when the size of the obstacles is comparable to the size of the flowing particles -- for randomly…
An energy-based liquid-vapor interface detection method is presented using molecular dynamics (MD) simulations of liquid menisci confined between two parallel plates under equilibrium and evaporation/condensation conditions. This method…
Although density functional theory provides reliable predictions for the static properties of simple fluids under confinement, a theory of comparative accuracy for the transport coefficients has yet to emerge. Nonetheless, there is evidence…
Aluminum alloys are increasingly utilized as lightweight materials in the automobile industry due to their superior capability in withstanding high mechanical loads. A significant challenge impeding the large-scale use of these alloys in…
We present a study of self-driven flow dynamics at the liquid-gas interface within nanofluidic pores, devoid of any external driving forces. The investigation centres on the Rayleigh-Taylor instability phenomena occurring in sub-100…
Water confined in nanoscale cavities plays a crucial role in everyday phenomena in geology and biology, as well as technological applications at the water-energy nexus. However, even understanding the basic properties of nano-confined water…
Numerical simulation of fluids plays an essential role in modeling many physical phenomena, such as weather, climate, aerodynamics and plasma physics. Fluids are well described by the Navier-Stokes equations, but solving these equations at…
Nano-particle agglomeration plays an important role in processes such as spray drying and particle flame synthesis. These processes have in common that nano-particles collide at low concentrations and get irreversibly linked at the point of…
Understanding the process of multiphase fluid flow through porous media is crucial for many climate change mitigation technologies, including CO$_2$ geological storage, hydrogen storage, and fuel cells. However, current numerical models are…
Modeling the unsaturated behavior of porous materials with multimodal pore size distributions presents significant challenges, as standard hydraulic models often fail to capture their complex, multi-scale characteristics. A common…
The phase transition of confined fluids in mesoporous materials deviates from that of bulk fluids due to the interactions with the surrounding heterogeneous structure. For example, adsorbed fluids in metal-organic-frameworks (MOFs) have…