Related papers: "Blue energy" from ion adsorption and electrode ch…
We show that sustainably harvesting 'blue' energy from the spontaneous mixing process of fresh and salty water can be boosted by varying the water temperature during a capacitive mixing process. Our modified Poisson-Boltzmann calculations…
A system in thermal equilibrium with a bath will generally be in an athermal state, if the system-bath coupling is strong. In some cases, it will be possible to extract work from that athermal state, after disconnecting the system from the…
Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a complement to experiments, accurate adsorption energies can be…
A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X$^-$, X = F-At) in water. This approach is based on electronic structure calculations combining the relativistic…
Blue energy represents a large reservoir of renewable osmotic energy that can be converted into electricity by reverse electrodialysis (RED). This method is based on ion-exchange membrane. Before large scale production, these membranes are…
Hydraulic energy is a key component of the global energy mix, yet there exists no practical way of harvesting it at small scales, from flows at low Reynolds number. This has triggered the search for alternative hydroelectric conversion…
The impact of liquid drops onto solid surfaces leads to conversion of kinetic energy of directed drop motion into various forms of energy including surface energy, vibrational energy, heat, and under suitable conditions, electrical energy.…
The conversion of heat into current can be obtained by a process with two stages. In the first one, the heat is used for distilling a solution and obtaining two flows with different concentrations. In the second stage, the two flows are…
The behavior of electrolyte solutions close to a charged surface is studied theoretically. A modified Poisson-Boltzmann equation which takes into account the volume excluded by the ions in addition to the electrostatic interactions is…
The modern means of controlled irradiation by femtosecond lasers or swift heavy ion beams can transiently produce such energy densities in samples that reach collective electronic excitation levels of the warm dense matter state where the…
Water electrolysis is promising for industrial hydrogen production to achieve a sustainable and green hydrogen economy, but the high cost of the technology limits its market share. Developing efficient yet economic electrocatalysts is…
Water desalination by capacitive deionization (CDI) is performed via electrochemical cells consisting of two porous carbon electrodes. Upon transferring charge from one electrode to the other, ions are removed from the feedwater by…
We exploit inverse Raman scattering and solvated electron absorption to perform a quantitative characterization of the energy loss and ionization dynamics in water with tightly focused near-infrared femtosecond pulses. A comparison between…
A two-scale model is presented to simulate the dynamic ion transport and adsorption processes in porous electrodes used for capacitive deionization (CDI). At the pore scale, the Stokes equation governing water flow in porous CDI electrodes…
While first-principles calculations of electrode-molecule binding play an indispensable role in obtaining atomic-level understanding in surface science and electrochemistry, a significant challenge remains because the adsorption energy is…
Faradaic deionization (FDI) is a promising technology for energy-efficient water desalination using porous electrodes containing redox-active materials. Herein, we demonstrate for the first time the capability of a symmetric FDI flow cell…
In recent years, the energy-water nexus literature has recognized that the electricity and water infrastructure that enable the production, distribution, and consumption of these two commodities is fundamentally intertwined. Electric power…
A new scenario of thermalization process of the adsorbate attached at solid surfaces is proposed. The scenario is based on existence of electric dipole layer in which the electron wavefunctions extend over the positive ions. Thus the strong…
Mean-field theory is used to model polyelectrolyte adsorption and the possibility of overcompensation of charged surfaces. For charged surfaces that are also chemically attractive, the overcharging is large in high salt conditions,…
We present a molecular extension of our recently proposed Green's function embedding method, interacting-bath dynamical embedding theory (ibDET), for computing charged excitation energies at the $GW$ and EOM-CCSD levels. Starting from…