Economical and environmental aspects are the main motivation for research on energy efficient processes search environment friendly materials CO2 capture. Currently, capture is dominated by amine-based (e.g., monoethanolamine) technologies, which very intensive less attractive from an point of view due to emissions used volatile solvent components. Ionic liquids have been proposed as a promising alternative conventional solvents, because their low volatility other interesting properties....

We present experimental evidence for cooperative energy transfer from ${\mathrm{Tb}}^{3+}$ to two ${\mathrm{Yb}}^{3+}$ ions and a determination of the energy-transfer rate. Energy was investigated by luminescence measurements on $({\mathrm{Yb}}_{x}{\mathrm{Y}}_{1\ensuremath{-}x})\mathrm{P}{\mathrm{O}}_{4}$ doped with 1% ${\mathrm{Tb}}^{3+}$. Time-resolved experiments were analyzed using Monte Carlo simulations based theories phonon-assisted, cooperative, accretive transfer. The decay curves...

The configurational-bias Monte Carlo (CBMC) technique has been used for computing the adsorption isotherms linear and branched 2-methylalkanes on silicalite. carbon numbers of alkanes ranged from four to nine. For inflection behavior was observed all studied. found occur at a loading molecules per unit cell. Below this are seen be located predominantly intersections straight zigzag channels. To obtain loadings higher than four, alkane must seek residence in channel interiors which is...

A high pressure semicontinuous batch electrolyzer is used to convert CO2 formic acid/formate on a tin-based cathode using bipolar membranes (BPMs) and cation exchange (CEMs). The effects of up 50 bar, electrolyte concentration, flow rate, cell potential, the two types current density (CD) Faraday efficiency (FE) for are investigated. Increasing yields FE 90% at potential 3.5 V CD ∼30 mA/cm2. decreases significantly higher potentials densities, lower pressures. Up 2 wt % formate was produced...

Data for several key thermodynamic and transport properties needed technologies using hydrogen (H

A novel united atom force field affords accurate and quantitative reproduction of the adsorption properties linear branched alkanes in nanoporous framework structures. The was generated by adjusting parameters so as to faithfully reproduce experimentally determined isotherms (particularly inflection points) on MFI-type zeolite over a wide range pressures temperatures. It reproduces extremely well Henry coefficients, heats adsorption, preexponential factors, entropies maximum loading. is...

We have developed a united atom force field able to accurately describe the adsorption properties of linear alkanes in sodium form FAU-type zeolites. This successfully reproduces experimental n-alkanes over wide range cation densities, temperatures, and pressures. The positions dehydrated zeolites known from crystallography, it predicts how cations redistribute when adsorb. sodalite cages are significantly more sensitive n-alkane loading than those supercages. provide simple expression that...

We have developed a complete force field that accurately reproduces the adsorption properties of carbon dioxide in variety zeolites with different topologies and compositions. The parameters were obtained by fitting to our own experimental data validated available taken from literature. novelty this is it fully transferable between zeolite framework types, therefore, applicable all possible Si/Al ratios (with sodium as extra-framework cation) for first time affording prediction...

Energy losses inherent to the conversion of sunlight electricity in solar cells are mainly due so-called spectral mismatch: low energy photons not absorbed while high is only partly used by cell. The can be significantly reduced adapting spectrum. A promising avenue use a downconversion material where one higher visible (blue-green) photon ``cut'' into two lower-energy near-infrared that both Here efficiency for $({\text{Nd}}^{3+},{\text{Yb}}^{3+})$ couple ${\text{YF}}_{3}$ studied...

An ensemble approach for force distributions in static granular packings is developed. This framework based on the separation of packing and scales, together with an a priori flat measure phase space under constraints that contact forces are repulsive balance every particle. We show how formalism yields realistic results, both disordered regular triangular "snooker ball" configurations, obtain shear-induced unjamming transition type proposed recently athermal media.

Molecular simulations are an important tool for the study of adsorption hydrocarbons in nanoporous materials such as zeolites. The heat is thermodynamic quantity that can be measured both experiments and molecular simulations, therefore it often used to investigate quality a force field certain guest-host (g - h) system. In zeolites computed using either following methods: (1) Clausius-Clapeyron equation, which requires partial derivative pressure with respect temperature at constant...

Algorithms are presented to improve the efficiency for generation of trial orientations and calculation Rosenbluth weight in a configurational-bias Monte Carlo (CBMC) simulation. These algorithms were tested N p T V simulations n-octane, 3-methylheptane, 3,4-dimethylhexane at different temperatures densities using preliminary version TraPPE united-atom representation CH3, CH2 CH groups. It was found that system 144 molecules these speed up three times n-octane almost four 3,4-dimethylhexane,...

Molecular simulations were performed to study the adsorption behavior of water in metal−organic framework Cu−BTC. This is one better-known materials this type that stable upon adsorption/desorption. The charge atoms was fitted reproduce available experimental isotherm. new set interaction parameters used calculate Henry coefficients as well energies, entropies, and enthalpies for different sites. Our show has a surprisingly large affinity metal center Cu−BTC compared other molecules like...

Computer simulations of the adsorption hydrocarbons in zeolites are usually performed using rigid zeolite frameworks. This allows for use grid interpolation techniques to compute hydrocarbon−zeolite interaction very efficiently. In this paper, we investigate influence framework flexibility on properties adsorbed silicalite. We find that at low loading, heat and Henry coefficient is quite small. However, molecules such as isobutane heptane with inflection behavior, high loading seems be much larger.

Exact expressions for finite-volume Kirkwood-Buff (KB) integrals are derived hyperspheres in one, two, and three dimensions. These scale linearly with inverse system size. From this, accurate estimates of KB infinite systems obtained, it is shown that they converge much better than the traditional expressions. We show this approach very suitable computation from molecular dynamics simulations, as we obtain open by simulating closed systems.

Knowledge of the mechanical properties clathrate hydrates is central for studying hydrate-bearing sediments, their associated applications in wellbore stability, exploitation stratum deformation, geological disaster prevention, and risk assessment CO2 buried oceans. However, because limited understanding hydrate formation conditions methods to investigate these, still poor even controversial some extent. This paper reviews current experimental theoretical results on hydrates, discusses...

We compute the potential of mean force for two gold nanocrystals capped by alkylthiols from atomistic simulations and show how variables such as temperature, capping molecule length, presence solvent affect these interactions. Our main findings are (1) equilibrium distance in vacuum always equals ∼1.25 times core diameter, (2) incomplete layers promote sintering, (3) a good results purely repulsive

Molecular dynamics simulations were performed for the prediction of finite-size effects Maxwell-Stefan diffusion coefficients molecular mixtures and a wide variety binary Lennard-Jones systems. A strong dependency computed diffusivities on system size was observed. Computed found to increase with number molecules. We propose correction extrapolation thermodynamic limit, based study by Yeh Hummer ( J. Phys. Chem. B , 2004 108 15873 - 15879 ). The proposed is function viscosity system,...

A new macOS software package, iRASPA, for visualisation and editing of materials is presented. iRASPA a document-based app that manages multiple documents with each document containing unique set data stored in file located either the application sandbox or iCloud drive. The latter allows collaboration on shared (on High Sierra). contains gallery projects show off main features, CloudKit-based access to CoRE MOF database (approximately 8000 structures), local user. Each project scene one...

A large fraction of global energy is consumed for heating and cooling. Adsorption-driven heat pumps chillers could be employed to reduce this consumption. MOFs are often considered ideal adsorbents chillers. While most published works date on topic have focused the use water as a working fluid, instability many fact that cannot used at subzero temperatures pose certain drawbacks. The potential using alcohol-MOF pairs in adsorption-driven investigated. To end, 18 different selected MOF...

We show how density and energy fluctuations of small nonperiodic systems embedded in a reservoir can be used to determine macroscopic thermodynamic properties like the enthalpy correction factor. For mixtures, same formalism leads very convenient method obtain so-called total correlation function integrals, also often referred as Kirkwood-Buff integrals. Using finite size scaling, obtained for extrapolated system limit provided that is sufficiently far from critical point. As derived our...