相关论文: Modeling nanoconfinement effects using active lear…
Mg-MOF-74 is a metal-organic framework (MOF) that exhibits a high capacity for CO$_2$ adsorption. Given the importance of CO$_2$ confinement in Mg-MOF-74 for capture and storage applications, it is important to understand the structural and…
Solving flow through porous media is a crucial step in the topology optimisation of cold plates, a key component in modern thermal management. Traditional computational fluid dynamics (CFD) methods, while accurate, are often prohibitively…
In recent years the problem of correct description of quantum fluids in the confined geometry at nanoscale length has emerged. It has been recognized that the quantum fluids at these circumstances can be considered as a new state of quantum…
In the past few decades, great efforts have been devoted to studying heat transfer on the nanoscale due to its importance in multiple technologies such as thermal control and sensing applications. Heat conduction through the nanoconfined…
Molecular dynamics (MD) simulation is essential for various scientific domains but computationally expensive. Learning-based force fields have made significant progress in accelerating ab-initio MD simulation but are not fast enough for…
Purely entropic systems such as suspensions of hard rods, platelets and spheres show rich phase behavior. Rods and platelets have successfully been used as models to predict the equilibrium properties of liquid crystals for several decades.…
Kinetics of dislocations is studied by means of computer simulation during intensive plastic deformation. The dynamical effect in the form of soliton-like wave of sharply disrupted interparticle bonds is observed. Along with it, micropores…
Colloid or nanoparticle mobility under confinement is of central importance to a wide range of physical and biological processes. Here, we introduce a minimal model of particles in a hydrodynamic continuum to examine how particle shape and…
The remaining dynamical degrees of freedom of molecular fluids confined into capillaries of nano to sub-nanometer diameter are of fundamental relevance for future developments in the field of nanofluidics. These properties cannot be simply…
The behavior of materials is influenced by a wide range of phenomena occurring across various time and length scales. To better understand the impact of microstructure on macroscopic response, multiscale modeling strategies are essential.…
Although wettability is a macroscopic manifestation of molecular-level forces, such as van der Waals (vdW) forces, the impact of nanoconfinement on material properties in reduced film thickness remains unexplored in predicting film…
Simulating fluid flows in different virtual scenarios is of key importance in engineering applications. However, high-fidelity, full-order models relying, e.g., on the finite element method, are unaffordable whenever fluid flows must be…
It has been recently shown that nanobubbles exhibit a remarkable and unexpected stability. The lifetime of nanobubbles, formed either within liquids or on hydrophobic surfaces, can exceed by more than 10 orders of magnitude the theoretical…
We present Monte Carlo simulations of liquid-crystalline material confined to a nanoscopic slit-pore. The simulations are carried out under isothermal conditions in a specialized isostress ensemble in which N fluid molecules are exposed to…
In recent years, extracellular vesicles such have become promising carriers as the next-generation drug delivery platforms. Effective loading of exogenous cargos without compromising the extracellular vesicle membrane is a major challenge.…
The calculation of thermodynamic properties of biochemical systems typically requires the use of resource-intensive molecular simulation methods. One example thereof is the thermodynamic profiling of hydration sites, i.e. high-probability…
The influence of spatial confinement on the thermally excited stochastic cation dynamics of the room-temperature ionic liquid 1-N-butylpyridinium bis-((trifluoromethyl)sulfonyl)imide ([BuPy][Tf_2N]) inside porous carbide-derived carbons…
We introduce an explorative active learning (AL) algorithm based on Gaussian process regression and marginalized graph kernel (GPR-MGK) to explore chemical space with minimum cost. Using high-throughput molecular dynamics simulation to…
Partitioning and transport of water and small solutes into and through nanopores is important to a variety of chemical and biological processes and applications. Here we study the partitioning of positive ions of increasing size into the…
We analyze thermodynamics of water samples confined in nanopores and prove that although the freezing temperature can be dramatically lower, the suppression of the ice nucleation leading to the freezing temperature depression is a truly…