Related papers: A Carbon Dioxide Absorption System Driven by Water…
The reactions of CO$_2$ in water under extreme pressure-temperature conditions are of great importance to the carbon storage and transport below Earth's surface, which substantially affect the carbon budget in the atmosphere. We applied ab…
Low-carbon dispatchable power underpins a sustainable energy system, providing load balancing complementing wide-scale deployment of intermittent renewable power. In this new context, fossil fuel-fired power plants must be coupled with a…
The chemistry of carbon in aqueous fluids at extreme pressure and temperature conditions is of great importance to Earth's deep carbon cycle, which substantially affects the carbon budget at Earth's surface and global climate change. At…
The urgent need to mitigate rising atmospheric CO2 levels motivates the search for stable, efficient, and tunable adsorbent materials. In this study, we employ first-principles density functional theory to investigate the adsorption of CO2…
The variation of the work function upon carbon adsorption on the reconstructed Au(110) surface is measured experimentally and compared to density functional calculations. The adsorption dynamics is simulated with ab-initio molecular…
Adsorption in nanoporous materials is one strategy that can be used to store hydrogen at conditions of temperature and pressure that are economically viable. Adsorption capacity of nanoporous materials depends on surface area which can be…
We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes with different degrees of deformation at 300 K. We found that the number of hydrogen bonds that water forms depends on nanotube topology,…
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…
Carbon sequestration is the process of capture and long-term storage of atmospheric carbon dioxide (CO2) with the aim to avoid dangerous climate change. In this paper, we propose a simple mathematical model (a coupled system of nonlinear…
Fundamental inorganic chemistry shows that increasing concentrations of atmospheric CO2 will have no harmful effect on organisms that live in the natural waters of the Earths, and may well benefit them. Alkalinity and dissolved CO2 give…
Liquid adsorption in nanoporous materials induces their deformation due to strong capillary forces. The linear relationship between the liquid pressure and the solid strain (pore-load modulus) provides an experimental technique to determine…
The capture and storage of CO2, a major component of greenhouse gases, are crucial steps that can positively impact the global carbon balance. The capture of CO2 has been difficult due to its extremely high stability. In this study, we…
In this paper we introduce a new mathematical model describing the erosion process caused in carbonate stones by the dissolution of the porous matrix due to the penetration of carbonic acid present in the environment. Such model is…
Computational screening methods have been accelerating discovery of new materials and deployment of technologies based on them in many areas from batteries and alloys to photovoltaics and separation processes. In this review, we focus on…
The CO2 emissions from major industries cause serious global environment problems and their mitigation is urgently needed. The use of zeolite membranes is a very efficient way in order to capture CO2 from some flue gases. The dominant…
Reactions at solid-water interfaces play a foundational role in water treatment systems, catalysis, chemical separations, and in predicting chemical fate and transport in the environment. Over the last century, experimental measurements and…
The chemical potential of adsorbed or confined fluids provides insight into their unique thermodynamic properties and determines adsorption isotherms. However, it is often difficult to compute this quantity from atomistic simulations using…
We propose a theoretical approach for predicting thermodynamics and kinetics of guest molecules in nanoporous materials. This statistical mechanical-based method requires a minimal set of physical parameters that may originate from…
The method is proposed for estimation of regional CO2 and other greenhouses and pollutants production responcibility. The comparison of CO2 local emissions reduction data with world CO2 atmosphere data will permit easy to judge for overall…
We use molecular simulations of an ionic liquid in contact with a range of nanoporous carbons to investigate correlations between ion size, pore size, pore topology and properties of the adsorbed ions. We show that diffusion coefficients…