相关论文: Modeling low saline carbonated water flooding incl…
Many model watermarking methods have been developed to prevent valuable deployed commercial models from being stealthily stolen by model distillations. However, watermarks produced by most existing model watermarking methods can be easily…
Approximate full configuration interaction (FCI) calculations have recently become tractable for systems of unforeseen size thanks to stochastic and adaptive approximations to the exponentially scaling FCI problem. The result of an FCI…
Slow sand filtration is most appropriate where there is funding to subsidize the initial cost of the filter, available training for use and maintenance, locally available sand, and a transportation network capable of moving the filter.…
Thermochemical energy storage (TCES) based on salt hydrates is a promising route for seasonal heat storage; however, the design of practical sorbent materials remains challenging due to a non-trivial coupling between composition, synthesis…
Computational fluid dynamics (CFD) has become a cornerstone of modern water engineering, providing quantitative tools for the analysis, prediction, and management of complex hydraulic systems across a wide range of spatial and temporal…
It is a promising extension of the quantum mechanical/molecular mechanical (QM/MM) approach to incorporate the solvent molecules surrounding the QM solute into the QM region to ensure the adequate description of the electronic polarization…
The structure of aqueous CsCl solutions was investigated by classical molecular dynamics simulations (MD) at three salt concentrations (1.5, 7.5, and 15 mol %). Thirty interatomic potential sets, based on the 12-6 Lennard-Jones model,…
Carbon dioxide Capture and Storage (CCS) is an important strategy in mitigating anthropogenic CO$_2$ emissions. In order for CCS to be successful, large quantities of CO$_2$ must be stored and the storage site conformance must be monitored.…
Seismic monitoring of carbon storage sequestration is a challenging problem involving both fluid-flow physics and wave physics. Additionally, monitoring usually requires the solvers for these physics to be coupled and differentiable to…
The crucial role played by Wet Cooling Towers (WCT) in many electricity production plants (e.g. nuclear power plants) make them a key parameter in the industrial design of such facilities. Their impact over the cooling water consumption and…
We treat the accurate simulation of the calcination reaction in particles, where the particles are large and, thus, the inner-particle processes must be resolved. Because these processes need to be described with coupled partial…
Predicting molecular ground-state conformation (i.e., energy-minimized conformation) is crucial for many chemical applications such as molecular docking and property prediction. Classic energy-based simulation is time-consuming when solving…
Biological processes like the sequestration of Superoxide Dismutase 1 (SOD1) into biomolecular condensates such as FUS and stress granules are essential to understanding disease mechanisms, including amyotrophic lateral sclerosis (ALS). Our…
We report the temperature, pressure and composition dependence of some basic properties of model liquid water-methanol mixtures. For this purpose the isobaric-isothermal molecular dynamics computer simulations are employed. Our principal…
From agriculture to mining, to energy, surface water quality monitoring is an essential task. As oil and gas operators work to reduce the consumption of freshwater, it is increasingly important to actively manage fresh and non-fresh water…
Carbon Dioxide is an important tracer of the chemistry and physics in the terrestrial planet forming zone. Using a thermo-chemical model that has been tested against the mid-infrared water emission we re-interpret the CO2 emission as…
Analytical and semi-analytical models for stream depletion with transient stream stage drawdown induced by groundwater pumping are developed to address a deficiency in existing models, namely, the use of a fixed stream stage condition at…
We describe a new principle - the Alkalinity Concentration Swing (ACS) - for direct air capture of carbon dioxide driven by concentrating an alkaline solution that has been exposed to the atmosphere and loaded with dissolved inorganic…
Large bias exists in shortwave cloud radiative effect (SWCRE) of general circulation models (GCMs), attributed mainly to the combined effect of cloud fraction and water contents, whose representations in models remain challenging. Here we…
The world needs around 150 Pg of negative carbon emissions to mitigate climate change. Global soils may provide a stable, sizeable reservoir to help achieve this goal by sequestering atmospheric carbon dioxide as soil organic carbon (SOC).…