相关论文: A Benchmark Dataset for Machine Learning Surrogate…
We have explored the phase behavior of a set of water-like models in slit pores of nanoscopic dimensions. The interaction between water and pore walls mimics the graphite surface. A version of density functional method is used as…
Simulation of fluid flow in porous media has many applications, from the micro-scale (cell membranes, filters, rocks) to macro-scale (groundwater, hydrocarbon reservoirs, and geothermal) and beyond. Direct simulation of flow in porous media…
A five-dimensional coupled states (5D-CS) approximation is used to compute cross sections and rate coefficients for CO+H2 collisions. The 5D-CS calculations are benchmarked against accurate six-dimensional close-coupling (6D-CC)…
Context. Carbon monoxide (CO) is arguably the most important molecule for interstellar organic chemistry. Its binding to amorphous solid water (ASW) ice regulates both diffusion and desorption processes. Accurately characterizing the CO…
Ensuring safe water supplies requires effective water quality monitoring, especially in developing countries like Nepal, where contamination risks are high. This paper introduces various hybrid deep learning models to predict on the CCME…
Depleted carbonate hydrocarbon reservoirs are promising sites for geological CO2 storage, yet the presence of residual hydrocarbons introduces complex pore-scale interactions that influence the dynamics of solid dissolution. This study…
Accurately describing the distribution of CO$_2$ in the atmosphere with atmospheric tracer transport models is essential for greenhouse gas monitoring and verification support systems to aid implementation of international climate…
We propose a statistical model to understand people's perception of their carbon footprint. Driven by the observation that few people think of CO2 impact in absolute terms, we design a system to probe people's perception from simple…
Convective dissolution is the process by which CO$_2$ injected in deep geological formations dissolves into the aqueous phase, which allows storing it perennially by gravity. The process results from buoyancy-coupled Darcy flow and solute…
The accurate description of iron oxides/water interfaces requires reliable force field parameters that can be developed through the comparison with sophisticated quantum mechanical calculations. Here a set of CLASS2 force field parameters…
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…
We compute ionic free energy adsorption profiles at aqueous graphene interface by developing a self-consistent approach. To do so, we design a microscopic model for water and put the liquid on an equal footing with the graphene described by…
Aerosol particles play an important role in the climate system by absorbing and scattering radiation and influencing cloud properties. They are also one of the biggest sources of uncertainty for climate modeling. Many climate models do not…
We present a new approach for the mechanically consistent modelling and simulation of fluid-structure interactions with contact. The fundamental idea consists of combining a relaxed contact formulation with the modelling of seepage through…
In many contexts it is extremely costly to perform enough high quality experimental measurements to accurately parameterize a predictive quantitative model. However, it is often much easier to carry out large numbers of experiments that…
In this work, we investigate the interaction of free and porous media flow by large scale lattice Boltzmann simulations. We study the transport phenomena at the porous interface on multiple scales, i.e., we consider both, computationally…
Chemical multisensor devices need calibration algorithms to estimate gas concentrations. Their possible adoption as indicative air quality measurements devices poses new challenges due to the need to operate in continuous monitoring modes…
To accelerate the scale-up of gaseous CO2 fermentation reactors, computational models need to predict gas-to-liquid mass transfer which requires capturing the bubble size dynamics, i.e. bubble breakup and coalescence. However, the…
The study of dispersion of solid wastes through a porous media is important in order to estimate the ecological impact that, in particular, a radioactive solid waste could produce when it spreads in the soil. There are some models available…
Information about room-level occupancy is crucial to many building-related tasks, such as building automation or energy performance simulation. Current occupancy detection literature focuses on data-driven methods, but is mostly based on…