Related papers: A review on multiscale computational studies for e…
While evaporating solvent is a widely used technique to assemble nano-sized objects into desired superstructures, there has been limited work on how the assembled structures are affected by the physical aspects of the process. We present…
Predicting the spatial configuration of gas molecules in nanopores of shale formations is crucial for fluid flow forecasting and hydrocarbon reserves estimation. The key challenge in these tight formations is that the majority of the pore…
Nanopores spanning synthetic membranes have been used as key components in proof-of-principle nanofluidic applications, particularly those involving manipulation of biomolecules or sequencing of DNA. The only practical way of manipulating…
Nano oils comprising Graphene nanoflakes and CNTs have been experimentally observed for the first time to exhibit augmented dielectric breakdown strengths compared to the base transformer oils. Variant nano oils comprising different Gr and…
MOF/polymer composites have been widely investigated in the past decade for gas separation applications. However, the impact of MOF nanoparticle morphology and size in gas separation have not yet been systematically studied by computer…
The electrocatalytic activity of oxophilic Ag nanoparticles, combined with small amounts of Pd and Au, was investigated for ethanol oxidation reactions (EOR) and glycerol oxidation reactions (GOR) in alkaline media. The EOR and GOR results…
Nanomaterial surface states can effectively modify or even dominate their physical and chemical properties due to large surface-to-volume ratios. Such surface effects are highly dependent on particle size and ligand coverage, yet the…
Typical mammal brains have some form of random connectivity between neurons. Reservoir computing, a neural network approach, uses random weights within its processing layer along with built-in recurrent connections and short-term, fading…
Ordering nanoparticles into a desired super-structure is often crucial for their technological applications. We use molecular dynamics simulations to study the assembly of nanoparticles in a polymer brush randomly grafted to a planar…
This work presents a novel approach to distribute orbitals into subspaces within electron-pairing-based natural orbital functionals (NOFs). This approach modifies the coupling between weakly and strongly occupied orbitals by applying an…
The utilization of renewable energy technologies, particularly hydrogen, has seen a boom in interest and has spread throughout the world. Ethanol steam reformation is one of the primary methods capable of producing hydrogen efficiently and…
The debiting process of the remarkable properties materials can be managed through unconventional technologies as the complex electrical erosion. We present the modeling of the previous experimental results to obtain a mathematical…
Understanding the oxidation and reduction mechanisms of catalytically active transition metal nanoparticles is important to improve their application in a variety of chemical processes. In nanocatalysis the nanoparticles can undergo…
The need to extract oil from wells where it is embedded on the surfaces of rocks has led to the development of new and improved enhanced oil recovery techniques. One of those is the injection of surfactants with water vapor, which promotes…
This paper discusses the nanopores emerging and developing in a liquid dielectric under the action of the ponderomotive electrostrictive forces in a nonuniform electric field. It is shown that the gradient of the electric field in the…
This review exhaustively evaluates the role of nanomaterials across the synthesis, characterization and application stages of biofuel systems. Common types of nanomaterials that are used for biofuel applications include metal oxides,…
Natural orbital functional (NOF) theory offers a promising approach for studying strongly correlated systems at an affordable computational cost, with an accuracy comparable to highly demanding wavefunction-based methods. However, its…
Carbon-supported nanoparticles have been used widely as efficient catalysts due to their enhanced surface-to-volume ratio. To investigate their structure-property relationships, acquiring 3D elemental distribution is highly required. Here,…
Polymer flooding is a mature enhanced oil recovery technique that has been successfully applied in many field projects. By injecting polymer into a reservoir, the viscosity of water is increased, and the efficiency of water flooding is…
The use of CO2 as a natural refrigerant in data center cooling, oil recovery and in CO2 capture and storage which is gaining traction in recent years involves heat transfer between CO2 and the base fluid. A need arises to improve the…