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This study introduces an open-source computational framework for the generation and permeability evaluation of synthetic porous media. The proposed methodology integrates crystallographic and meshing tools to construct controlled…
Advancements in computing power have made it possible to numerically simulate large-scale fluid-mechanical and/or particulate systems, many of which are integral to core industrial processes. Among the different numerical methods available,…
Reverse osmosis and nanofiltration are membrane-based methods that remove solutes from solvent, for instance they remove salts from water (desalination). In these methods, an applied pressure is the driving force for solvent to pass the…
Hydrogen is one of the prime candidates for clean energy source with high energy density. However, current industrial methods of hydrogen production are difficult to provide hydrogen with high purity, thus hard to meet the requirements in…
CMT-nek is a new scientific application for performing high fidelity predictive simulations of particle laden explosively dispersed turbulent flows. CMT-nek involves detailed simulations, is compute intensive and is targeted to be deployed…
The paper presents a theoretical model that allows the dynamic description of osmotic flows through a semi-permeable interface. To depict the out-of-equilibrium transfer, the interface is represented by an energy barrier that colloids have…
Ion transport through nanopores permeates through many areas of science and technology, from cell behavior to sensing and separation to catalysis and batteries. Two-dimensional materials, such as graphene, molybdenum disulfide (MoS$_2$),…
We propose a neural physics system for real-time, interactive fluid simulations. Traditional physics-based methods, while accurate, are computationally intensive and suffer from latency issues. Recent machine-learning methods reduce…
With the rapid development of ultra-fast experimental techniques used for carrier dynamics in solid-state systems, a microscopic understanding of the related phenomena, particularly a first-principle calculation is highly desirable.…
Research on transport, self-assembly and defect dynamics within confined, flowing liquid crystals requires versatile and computationally efficient mesoscopic algorithms to account for fluctuating nematohydrodynamic interactions. We present…
While deep neural networks (NN) significantly advance image compressed sensing (CS) by improving reconstruction quality, the necessity of training current CS NNs from scratch constrains their effectiveness and hampers rapid deployment.…
Water nanoconfinement is known to occur inside material void spaces, such as 2D confinement between surfaces, 1D confinement inside nanotubes, and variable-dimension confinement inside nanoporous materials. In the present work we…
Unsteady fluid systems are nonlinear high-dimensional dynamical systems that may exhibit multiple complex phenomena both in time and space. Reduced Order Modeling (ROM) of fluid flows has been an active research topic in the recent decade…
This paper presents a general and robust method for the fluid-structure interaction of membranes and shells undergoing large displacement and large added-mass effects by coupling an immersed-boundary method with a shell finite-element…
Multi-scale simulations of nanotube-based nanoelectromechanical systems (NEMS) controlled by a nonuniform electric field are performed by an example of a gigahertz oscillator. Using molecular dynamics simulations, we obtain the friction…
Accurately and efficiently simulating complex fluid dynamics is a challenging task that has traditionally relied on computationally intensive methods. Neural network-based approaches, such as convolutional and graph neural networks, have…
In the popular solution-diffusion picture, the membrane permeability is defined as the product of the partition ratio and the diffusivity of penetrating solutes inside the membrane in the linear response regime, i.e., in equilibrium.…
Understanding and predicting the behavior of liquid matter across length scales, using only the microscopic interactions encoded in the Schr\"odinger equation, remains a central challenge in the physical sciences. Achieving this goal…
The development of materials science is undergoing a shift from empirical approaches to data-driven and algorithm-oriented research paradigm. The state-of-the-art platforms are confined to inorganic crystals, with limited chemical space,…
In this paper we present a review on our recent experimental investigations into the phase behavior of the deeply cooled water confined in a nanoporous silica material, MCM-41, with elastic neutron scattering technique. Under such strong…