Related papers: Modeling low saline carbonated water flooding incl…
Low salinity waterflooding (LSWF) enhances oil recovery at low cost in carbonate reservoirs, but its effectiveness requires precise control of injected water chemistry and interaction with reservoir minerals. This study develops an…
We present a coarse-grained lattice model of solvation thermodynamics and the hydrophobic effect that implements the ideas of Lum-Chandler-Weeks (LCW) theory [J. Phys. Chem. B 103, 4570 (1999)] and improves upon previous lattice models…
$\text{CO}_{2}$ flooding is central to carbon utilization technologies, yet conventional waterflooding models fail to capture the complex interactions between CO$_2$ and formation fluids. In this study, one- and two-dimensional nuclear…
The enhanced oil recovery technique of low-salinity (LS) water flooding is a topic of substantial interest in the petroleum industry. Studies have shown that LS brine injection can increase oil production relative to conventional…
Subsurface sequestration of CO2 has received attention from the global scientific community in response to climate change concerns due to higher concentrations of CO2 in the atmosphere. Mathematical models have thus been developed to aid…
Full-waveform inversion (FWI), a popular technique that promises high-resolution models, has helped in improving the salt definition in inverted velocity models. The success of the inversion relies heavily on having prior knowledge of the…
Water and silicon are chemically dissimilar substances with common physical properties. Their liquids display a temperature of maximum density, increased diffusivity on compression, they form tetrahedral crystals and tetrahedral amorphous…
Achieving chemical accuracy for molecular simulations remains a central challenge in computational chemistry. Here, we present an embedded correlated wavefunction transfer learning (ECW-TL) framework for accurately simulating molecular…
This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous solvated alkali metal cations and halide anions and their ion…
CO2 injection into a saline aquifer crossed by a tectonic fault is studied with coupled fluid mechanics - geomechanics modeling. The simulation approach is based on coupling of the MUFITS reservoir simulator and the FLAC3D mechanical…
Plant water stress may occur due to the limited availability of water to the roots/soil or due to increased transpiration. These factors adversely affect plant physiology and photosynthetic ability to the extent that it has been shown to…
Understanding concentrated electrolytes requires a theory that spans local hydration and mesoscale interfacial assembly. We present an integrated workflow-SCOPE-that combines (i) enhanced sampling focused on a single Li+ ion, (ii)…
Accurately characterizing migration velocity models is crucial for a wide range of geophysical applications, from hydrocarbon exploration to monitoring of CO2 sequestration projects. Traditional velocity model building methods such as…
The Sequential Fully Implicit (SFI) method was proposed to simulate coupled immiscible multiphase fluid flow in porous media. Later, it was extended to the black-oil model, whereby the gas component is allowed to dissolve in the oil phase.…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and other properties of a model solution consisting of NaCl salt dissolved in water-methanol mixture. The SPC/E water model and the united atom…
Municipal solid waste incineration (MSWI) converts urban waste to energy but simultaneously emits carbon dioxide, carbon monoxide and multiple regulated air pollutants whose formation is tightly coupled within a single combustion system.…
Wind-wave and ocean current interactions affect critical coastal and oceanic processes, yet modeling these interactions presents significant challenges. The western North Atlantic Ocean provides an ideal test environment for coupled…
Aqueous solid-liquid interfaces (SLI) are ubiquitous in nature and technology, often hosting molecular-level processes with macroscopic consequences. Molecular dynamics (MD) simulations offer a tool of choice to investigate interfacial…
The moist shallow water equations offer a promising route for advancing understanding of the coupling of physical parametrisations and dynamics in numerical atmospheric models, an issue known as 'physics-dynamics coupling'. Without moist…
Carbon mineralization in basaltic rocks may offer rapid, permanent \ce{CO2} storage, yet fundamental controls on reactive transport and precipitation patterns remain poorly understood. This study integrates flow-through experiments at…