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A simple Lennard-Jones fluid confined in a slit nanopore with hard walls is studied on the basis of a multilayer structured model. Each layer is homogeneous and parallel to the walls of the pore. The Helmholtz energy of this system is…
Compressing a porous, fluid-filled material will drive the interstitial fluid out of the pore space, as when squeezing water out of a kitchen sponge. Inversely, injecting fluid into a porous material can deform the solid structure, as when…
Under cold conditions in dense cores, gas-phase molecules and atoms are depleted from the gas-phase to the surface of interstellar grains. Considering the time scales and physical conditions within these cores, a portion of these molecules…
Nanoporous metals are a class of nanostructured materials finding extensive applications in multiple fields thanks to their unique properties attributed to their high surface area and interconnected nanoscale ligaments. They can be…
The folding and structure of biomacromolecules depend on the 3D distributions of their constituents, which ultimately controls their functionalities and interactions with other biomacromolecules. Atom probe tomography (APT) with its…
The homogeneous partly pinned fluid systems are simple models of a fluid confined in a disordered porous matrix obtained by arresting randomly chosen particles in a one-component bulk fluid or one of the two components of a binary mixture.…
We consider the aeroelastic simulation of flexible mechanical structures submerged in subsonic fluid flows at low Mach numbers. The nonlinear kinematics of flexible bodies are described in the total Lagrangian formulation and discretized by…
Atomically thin molecular carbon nanomembranes (CNMs) with intrinsic sub-nanometer porosity are considered as promising candidates for next generation filtration and gas separation applications due to their extremely low thickness, energy…
This work presents a novel algorithm for generating porous structures as an alternative to the PoreSpy program suite. Unlike PoreSpy, which often produces structures whose porosity deviates from the target value, our proposed algorithm…
In most applications of nanoporous materials the pore structure is as important as the chemical composition as a determinant of performance. For example, one can alter performance in applications like carbon capture or methane storage by…
Tailoring the nanomorphology of organic photoactive layers through a specialized chain of processing steps is an imperative challenge on the path towards reliable and performant organic electronic manufacturing. This hurdle generally proves…
Complex optimal design and control processes often require repeated evaluations of expensive objective functions and consist of large design spaces. Data-driven surrogates such as neural networks and Gaussian processes provide an attractive…
A computational method is presented which is capable to obtain low lying energy structures of topological amorphous systems. The method merges a differential mutation genetic algorithm with simulated annealing. This is done by incorporating…
Liquid Argon Time Projection Chamber detectors are ideally suited for studying neutrino interactions and probing the parameters that characterize neutrino oscillations. The ability to drift ionization particles over long distances in…
Significant progress has been made for assessing the influence of porosity on the performance metrics for cast components through various modeling techniques. However, a computationally efficient framework to account for porosity with…
Surfaces (interfaces) dictate many physical and chemical properties of solid materials and adsorbates considerably affect these properties. Nitrogen molecules, which are the most abundant constituent in ambient air, are considered to be…
Nitinol is a smart material that can be used as an actuator, a sensor, or a structural element, and has the potential to significantly enhance the capabilities of microrobots. Femtosecond laser technology can be used to process nitinol…
A filter system for removing electronegative impurities from liquid argon is described. The active components of the filter are adsorbing molecular sieve and activated-copper-coated alumina granules. The system is capable of purifying…
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…
Plasmonic nanoparticles resonantly couple to and confine light below the diffraction limit. This mechanism has enabled a modern renaissance in optical materials, with potential applications ranging from sensing and circuitry to renewable…