Related papers: Humidity Effect on Diffusion and Structure of a Mo…
Carbon mitigation is one challenging issue that the world is facing. To tackle deleterious impacts of CO2, processes emerged, including chemisorption from amine based solvents, and more recently physisorption in porous solids. While CO2…
When carbon dioxide (CO2) is injected into an aquifer or a depleted geological reservoir, its dissolution into solution results in acidification of the pore waters. As a consequence, the pore waters become more reactive, which leads to…
There has been tremendous experimental progress in the last decade in identifying the structure and function of biological pores (ion channels) and fabricating synthetic pores. Despite this progress, many questions still remain about the…
The dependence of DNA assemblies conductance on relative humidity is investigated theoretically. Following earlier suggestions, we consider the ionic conductivity through the layers of water adsorbed by DNA molecules. The increase in…
We present molecular dynamics simulations of the adsorption of mixed CO2-water vapors on a graphene flakes substrate, a model inspired by the microporous structure of activated carbons. Adsorption strength is quantified through a reduced…
We investigate the effect of humidity on the propagation of streamers in air. We present a minimal set of chemical reactions that takes into account the presence of water in a nonthermal air plasma and considers ionization, attachment,…
Sodium-ion batteries are a cost-effective and sustainable alternative to lithium-ion systems for large-scale energy storage. Hard carbon (HC) anodes, composed of disordered graphitic and amorphous domains, offer high capacity but exhibit…
The kinetics of non-ionic surfactant adsorption at a fluid-fluid interface from a micellar solution is considered theoretically. Our model takes into account the effect of micelle relaxation on the diffusion of the free surfactant…
We show, with both experiment and theory, that adsorption of $CO_2$ is sensitive to charge on a capturing model carbonaceous surface. In the experiment we dope superfluid helium droplets with $C_{60}$ and $CO_2$ and expose them to ionising…
We investigate the dynamics of water confined in soft ionic nano-assemblies, an issue critical for a general understanding of the multi-scale structure-function interplay in advanced materials. We focus in particular on hydrated…
Copper-based catalysts are of particular interest for electrochemical reduction of CO$_2$ (CO2RR) as products beyond CO can form. To improve activity and selectivity, several studies have focused on the addition of other elements as…
In this work we have employed density-functional theory with hybrid functionals to investigate the atomic and electronic structure of bare and hydrogenated Co doped ZnO nanowires. We find that in the absence of passivation on the nanowire…
The results of the investigation of impact of pulse humidity changes on the parameters of dynamic current-voltage loops and charge-voltage loops, and also dynamic transient currents for Pt/LiNbO3-film/Pt:Ti/SiO2/Si and porous Si/Si…
We investigate the effect of pressure on the carbon dioxide (CO$_{2}$) hydrate-water interfacial free energy along its dissociation line using advanced computer simulation techniques. In previous works, we have determined the interfacial…
In this paper, the solubility of carbon dioxide (CO$_{2}$) in water along the isobar of 400 bar is determined by computer simulations using the well-known TIP4P/Ice force field for water and TraPPE model for CO$_{2}$. In particular, the…
Nanofluidic transport is ubiquitous in natural systems from extra-cellular communication in biology to geological phenomena, and promotes the emergence of new technologies such as energy harvesting and water desalination. While experimental…
Liquid wetting of a surface is omnipresent in nature and the advance of micro-fabrication and assembly techniques in recent years offers increasing ability to control this phenomenon. Here, we identify how surface roughness influences the…
Observations by ISO and Spitzer towards young stellar objects (YSOs) showed that CO$_2$ segregates in the icy mantles covering dust grains. Thermal processing of ice mixture was proposed as responsible for the segregation. Although several…
Ab initio simulations are combined with in situ infrared spectroscopy to unveil the molecular transport of H$_2$, CO$_2$, and H$_2$O in the metal organic framework MOF-74-Mg. Our study uncovers---at the atomistic level---the major factors…
Experimentally determining thermophysical properties for various compositions commonly found in CO2 transportation systems is extremely challenging. To overcome this challenge, we performed Monte Carlo (MC) and molecular dynamics (MD)…