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Full Waveform Inversion (FWI) is a successful and well-established inverse method for reconstructing material models from measured wave signals. In the field of seismic exploration, FWI has proven particularly successful in the…
Quantitative prediction of thermodynamic properties in solution is essential for translating atomistic simulations into reliable chemical insight. As an exemplar system, the behaviour of CaCO$_3$ in water has been widely studied to…
The solvation of carbon monoxide (CO) in liquid water is important for understanding its toxicological effects and biochemical roles. In this paper, we use ab initio molecular dynamics (AIMD) and CCSD(T)-F12 calculations to assess the…
This work studies the influence of several compositional effects on thermal and reactive processes. First, the impact of using a fully compositional model in the context of thermal simulations is considered. Detailed phase behavior models…
In this paper, we describe a soil-fluid-structure interaction model that combines soil mechanics (saturated sediments), fluid mechanics (seawater or air), and solid mechanics (structures). The formulation combines the Material Point Method,…
Real-time water quality control (WQC) in water distribution networks (WDN), the problem of regulating disinfectant levels, is challenging due to lack of (i) a proper control-oriented modeling considering complicated components (junctions,…
This paper is concerned with the study of the main wave interactions in a system of conservation laws in geochemical modeling. We study the modeling of the chemical complexes on the rock surface. The presence of stable surface complexes…
Many industrial and agricultural applications require the treatment of water streams containing high concentrations of ionic species for closing material cycles. High concentration factors are often desired, but hard to achieve with…
We investigate the effect of pressure, temperature and acidity on the composition of water-rich carbon-bearing fluids at thermodynamic conditions that correspond to the Earth's deep Crust and Upper Mantle. Our first-principles molecular…
Carbon Capture and Storage (CCS) is a recently discussed new technology, aimed at allowing an ongoing use of fossil fuels while preventing the produced CO2 to be released to the atmosphere. CSS can be modeled with two components (water and…
Harvesting condensed atmospheric vapour as dew water can be an alternative or complementary potable water resource in specific arid or insular areas. Such radiation-cooled condensing devices use already existing flat surfaces (roofs) or…
We calculate the ion and composition distributions around colloid particles in an aqueous mixture, accounting for preferential adsorption, electrostatic interaction, selective solvation among ions and polar molecules, and…
A Quantified Model-Competition (QMC) mechanism for multi-scale flows is extracted from the integral (analytical) solution of the Boltzmann-BGK model equation. In the QMC mechanism, the weight of the rarefied model and the weight of the…
Hydrogen fuel cells are a key technology in the transition toward carbon-neutral energy systems, offering clean power with water as the only byproduct. Microfluidic fuel cells, which operate at the microliter scale, are an emerging variant…
The many-body $GW$ formalism, for the calculation of ionization potentials or electronic affinities, relies on the frequency-dependent dielectric function built from the electronic degrees of freedom. Considering the case of water as a…
The Whitham Broer Kaup (WBK) equations provide a fundamental framework for modeling shallow water wave dynamics, effectively capturing both nonlinear and dispersive effects. In this study, we construct a new class of analytical and…
Capacitive deionization (CDI) is a fast-emerging water desalination technology in which a small cell voltage of ~1 V across porous carbon electrodes removes salt from feedwaters via electrosorption. In flow-through electrode (FTE) CDI cell…
Quantitative monitoring of subsurface changes is essential for ensuring the safety of geological CO2 sequestration. Full-waveform monitoring (FWM) can resolve these changes at high spatial resolution, but conventional deterministic…
Full Waveform Inversion (FWI) is a highly nonlinear and ill-posed problem that aims to recover subsurface velocity maps from surface-recorded seismic waveforms data. Existing data-driven FWI typically uses small models, as available…
In this work we propose and demonstrate a method to estimate the flowing gas-oil ratio and composition of a hydrocarbon well stream using measurements of pressure and temperature across a production choke. The method consists of using a…