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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on AsSe by Materials Project

AsSe is BCT5-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsSe clusters. there are four inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in an L-shaped geometry to two Se2- atoms. Both As–Se bond lengths are 2.41 Å. In the second As2+ site, As2+ is bonded in an L-shaped geometry to two Se2- atoms. Both As–Se bond lengths are 2.41 Å. In the third As2+ site, As2+ is bonded in an L-shaped geometry to two Se2- atoms. Both As–Se bond lengths are 2.41 Å. In the fourth As2+ site, As2+ is bonded in an L-shaped geometry to two Se2- atoms. Both As–Se bond lengths are 2.40 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two As2+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two As2+ atoms. In the third Se2- site, Se2- is bonded in a water-like geometry to two As2+ atoms. In the fourth Se2- site, Se2- is bonded in a water-like geometry to two As2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsS(IF3)2 by Materials Project

AsS(IF3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent As2- sites. In the first As2- site, As2- is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.77 Å) and four longer (1.78 Å) As–F bond length. In the second As2- site, As2- is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.77 Å) and two longer (1.79 Å) As–F bond length. S2- is bonded in a 5-coordinate geometry to one S2-, two I5+, and three F1- atoms. The S–S bond length is 1.86 Å. There are one shorter (2.86 Å) and one longer (3.24 Å) S–I bond lengths. There are a spread of S–F bond distances ranging from 2.98–3.32 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted single-bond geometry to one S2-, one I5+, and one F1- atom. The I–I bond length is 2.63 Å. The I–F bond length is 2.89 Å. In the second I5+ site, I5+ is bonded in an L-shaped geometry to one S2- and one I5+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As2- and one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As2- and one S2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As2- and one I5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As2- and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3Cu(AsSe)2 by Materials Project

CuIn3(AsSe)2 is Stannite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent InAs2Se2 tetrahedra. All Cu–Se bond lengths are 2.47 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to two equivalent As3- and two equivalent Se2- atoms to form InAs2Se2 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight InAs2Se2 tetrahedra. Both In–As bond lengths are 2.65 Å. Both In–Se bond lengths are 2.68 Å. In the second In3+ site, In3+ is bonded to four equivalent As3- atoms to form corner-sharing InAs4 tetrahedra. All In–As bond lengths are 2.64 Å. As3- is bonded to four In3+ atoms to form AsIn4 tetrahedra that share corners with four equivalent SeIn2Cu2 tetrahedra and corners with eight equivalent AsIn4 tetrahedra. Se2- is bonded to two equivalent Cu1+ and two equivalent In3+ atoms to form SeIn2Cu2 tetrahedra that share corners with four equivalent AsIn4 tetrahedra and corners with eight equivalent SeIn2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Nanosecond carrier lifetimes in solution-processed enargite (Cu 3 AsS 4 ) thin films

Enargite (ENG) Cu 3 AsS 4 is a promising material for photovoltaic applications due to its constituent earth abundant elements of differing ionic radii, ideal predicted optoelectronic properties, and demonstrated use in a working thin-film solar cell. However, little is known about ENG's defect properties; such knowledge is necessary to assess its potential for future use in high-efficiency devices. One indicator of a material's quality is its photogenerated carrier lifetime, which can be related to its bulk defect properties. Here, we use a combination of time-resolved terahertz spectroscopy and time-resolved photoluminescence to assess carrier dynamics in ENG thin films processed from nanoparticle precursors. The Shockley–Read–Hall (SRH) lifetimes are on the multi-nanosecond scale, which exceed those reported in more mature systems and represent promising values for a candidate photovoltaic material. These results suggest that ENG is worthy of further research and development effort with an eye toward future photovoltaic applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Materials Data on AsS by Materials Project

SAs is alpha Selenium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetraarsenic tetrasulfide molecules. there are four inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. Both As–S bond lengths are 2.26 Å. In the second As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.27 Å) As–S bond lengths. In the third As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. Both As–S bond lengths are 2.25 Å. In the fourth As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. Both As–S bond lengths are 2.26 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two As2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsS by Materials Project

SAs crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four tetraarsenic tetrasulfide molecules. there are two inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. Both As–S bond lengths are 2.26 Å. In the second As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.25 Å) and one longer (2.26 Å) As–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent As2+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent As2+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsS by Materials Project

SAs is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four SAs clusters. there are four inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.30 Å. In the second As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.27 Å) and one longer (2.30 Å) As–S bond lengths. In the third As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.22 Å. In the fourth As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.27 Å) and one longer (2.30 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two As2+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two As2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsS by Materials Project

SAs crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two arsenic compounds molecules; one As4S3 cluster; one SAs cluster; one SSAs cluster; one As3S4 ribbon oriented in the (1, 0, 0) direction; and two SAs ribbons oriented in the (1, 0, 0) direction. In the As4S3 cluster, there are four inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.27 Å) As–S bond lengths. In the second As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.28 Å. In the third As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) As–S bond lengths. In the fourth As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.26 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two As2+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two As2+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two As2+ atoms. In the SAs cluster, there are two inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.31 Å. In the second As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.32 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one As2+ and one S2- atom. The S–S bond length is 2.09 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to one As2+ and one S2- atom. In the SSAs cluster, there are two inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.30 Å) and one longer (2.35 Å) As–S bond lengths. In the second As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.29 Å) and one longer (2.35 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) S–S bond lengths. In the third S2- site, S2- is bonded in a distorted water-like geometry to one As2+ and one S2- atom. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one As2+ and one S2- atom. In the As3S4 ribbon, there are three inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.36 Å. In the second As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.33 Å) As–S bond lengths. In the third As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.28 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one As2+ and one S2- atom. The S–S bond length is 2.04 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to one As2+ and one S2- atom. In the third S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In one of the SAs ribbons, there are five inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.30 Å) As–S bond lengths. In the second As2+ site, As2+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.11–2.86 Å. In the third As2+ site, As2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.32 Å. In the fourth As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.31 Å. In the fifth As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.28 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one As2+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three As2+ atoms. In one of the SAs ribbons, there are six inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.31 Å. In the second As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.27 Å) and one longer (2.34 Å) As–S bond lengths. In the third As2+ site, As2+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.33 Å. In the fourth As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.27 Å. In the fifth As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.25 Å) and one longer (2.27 Å) As–S bond lengths. In the sixth As2+ site, As2+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.30 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two As2+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two As2+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to two As2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsS by Materials Project

SAs crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of two SAs ribbons oriented in the (0, 0, 1) direction. there are two inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of As–S bond distances ranging from 2.44–2.93 Å. In the second As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.29 Å) and one longer (2.36 Å) As–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four As2+ atoms to form distorted corner-sharing SAs4 trigonal pyramids. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three As2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsS by Materials Project

SAs crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two SAs sheets oriented in the (0, 0, 1) direction. there are two inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.22 Å) and two longer (2.39 Å) As–S bond lengths. In the second As2+ site, As2+ is bonded in a T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.39–2.82 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three As2+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three As2+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1989

Use of satellite data and modeling to asses the influence of stratospheric processes on the troposphere

The research is comprised of the following tasks: use of simple analytical and numerical models of a coupled troposphere-stratosphere system to examine the effects of radiation and ozone on planetary wave dynamics and the tropospheric circulation; use of satellite data obtained from the Nimbus 7 Limb Infrared Monitor of the Stratosphere (LIMS) instrument and Solar Backscattered Ultraviolet (SBUV) experiment, in conjunction with National Meteorological Center (NMC) data, to determine the planetary wave vertical structures, dominant wave spectra, ozone spectra, and time variations in diabatic heating rate; and synthesis of the modeling and observational results to provide a better understanding of the effects that stratospheric processes have on tropospheric dynamics.

Nathan, Terrence R.↗
DOE OSTI2021

Structure Tuning, Strong Second Harmonic Generation Response, and High Optical Stability of the Polar Semiconductors Na 1- x K x AsQ 2

We report the mixed cation compounds Na 1-x K x AsSe 2 (x = 0.8, 0.65, 0.5) and Na 0.1 K 0.9 AsS 2 crystallize in the polar noncentrosymmetric space group Cc. The AAsQ(2) (A = alkali metals, Q = S, Se) family features one-dimensional (1D) 1 / ∞ [AQ 2 - ] chains comprising corner-sharing pyramidal AQ 3 units in which the packing of these chains is dependent on the alkali metals. The parallel 1 / ∞ [AQ(2) - ] chains interact via short As ∙∙∙Se contacts, which increase in length when the fraction of K atoms is increased. The increase in the As ∙∙∙Se interchain distance increases the band gap from 1.75 eV in γ-NaAsSe 2 to 2.01 eV in Na 0.35 K 0.65 AsSe 2 , 2.07 eV in Na 0.2 K 0.8 AsSe 2 , and 2.18 eV in Na 0.1 K 0.9 AsS 2 . The Na 1-x K x AsSe 2 (x = 0.8, 0.65) compounds melt congruently at approximately 316 °C. Wavelength-dependent second harmonic generation (SHG) measurements on powder samples of Na 1-x K x AsSe 2 (x = 0.8, 0.65, 0.5) and Na 0.1 K 0.9 AsS 2 suggest that Na 0.2 K 0.8 AsSe 2 and Na 0.1 K 0.9 AsS 2 have the highest SHG response and exhibit significantly higher laser-induced damage thresholds (LIDTs). Theoretical SHG calculations on Na 0.5 K 0.5 AsSe 2 confirm its SHG response with the highest value of d 33 = 22.5 pm/V χ 333 (2) = 45.0 pm/V). The effective nonlinearity for a randomly oriented powder is calculated to be d eff = 18.9 pm/V χ eff (2) = 37.8 pm/V), which is consistent with the experimentally obtained value of d eff = 16.5 pm/V χ eff (2) = 33.0 pm/V). Three-photon absorption is the dominant mechanism for the optical breakdown of the compounds under intense excitation at 1580 nm, with Na 0.2 K 0.8 AsSe 2 exhibiting the highest stability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

Integrating payload design, planning, and control in the Dutch Utilisation Centre

Spacecraft payload design, experiment planning and scheduling, and payload control are traditionally separate areas of activity. This paper describes the development of a prototype software tool--the Activity Scheduling System (ASS)--which integrates these activity areas. ASS is part of a larger project to build a Dutch Utilisation Centre (DUC), intended eventually to support all space utilization activities in The Netherlands. ASS has been tested on the High Performance Capillary Electrophoresis payload. The paper outlines the integrated preparation and operations concept embodied in ASS. It describes the ASS prototype, including a typical session. The results of testing are summarized. Possible enhancement of ASS, including integration into DUC, is sketched.

Grant, T. J.↗
DOE OSTI2024

Strategies to Obtain Reliable Energy Landscapes from Embedded Multireference Correlated Wavefunction Methods for Surface Reactions

Embedded correlated wavefunction (ECW) theory is a powerful tool for studying ground- and excited-state reaction mechanisms and associated energetics in heterogeneous catalysis. Several factors are important to obtaining reliable ECW energies, critically the construction of consistent active spaces (ASs) along reaction pathways when using a multireference correlated wavefunction (CW) method that relies on a subset of orbital spaces in the configuration interaction expansion to account for static electron correlation, e.g., complete AS self-consistent field theory, in addition to the adequate partitioning of the system into a cluster and environment, as well as the choice of a suitable basis set and number of states included in excited-state simulations. Here, in this work, we conducted a series of systematic studies to develop best-practice guidelines for ground- and excited-state ECW theory simulations, utilizing the decomposition of NH 3 on Pd(111) as an example. We determine that ECW theory results are relatively insensitive to cluster size, the aug-cc-pVDZ basis set provides an adequate compromise between computational complexity and accuracy, and that a fixed-clean-surface approximation holds well for the derivation of the embedding potential. Additionally, we demonstrate that a merging approach, which involves generating ASs from the molecular fragments at each configuration, is preferable to a creeping approach, which utilizes ASs from adjacent structures as an initial guess, for the generation of consistent potential energy curves involving open-d-shell metal surfaces, and, finally, we show that it is essential to include bands of excited states in their entirety when simulating excited-state reaction pathways.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Studies of selenium and arsenic mutual protection in human HepG2 cells

Hundreds of millions of people worldwide are exposed to unacceptable levels of carcinogenic inorganic arsenic. Animal models have shown that selenium and arsenic are mutually protective through the formation and elimination of the seleno-bis(S-glutathionyl) arsinium ion [(GS) 2 AsSe] - . Consistent with this, human selenium deficiency in arsenic-endemic regions is associated with arsenic-induced disease, leading to the initiation of human selenium supplementation trials. In contrast to the protective effect observed in vivo, in vitro studies have suggested that selenite increases arsenite cellular retention and toxicity. This difference might be explained by the rapid conversion of selenite to selenide in vivo. In the current study, selenite did not protect the human hepatoma (HepG2) cell line against the toxicity of arsenite at equimolar concentrations, however selenide increased the IC 50 by 2.3-fold. Cytotoxicity assays of arsenite + selenite and arsenite + selenide at different molar ratios revealed higher overall mutual antagonism of arsenite + selenide toxicity than arsenite + selenite. Despite this protective effect, in comparison to 75 Se-selenite, HepG2 cells in suspension were at least 3-fold more efficient at accumulating selenium from reduced 75 Se-selenide, and its accumulation was further increased by arsenite. X-ray fluorescence imaging of HepG2 cells also showed that arsenic accumulation, in the presence of selenide, was higher than in the presence of selenite. These results are consistent with a greater intracellular availability of selenide relative to selenite for protection against arsenite, and the formation and retention of a less toxic product, possibly [(GS) 2 AsSe] - .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Bridging adsorption behavior of confined CH 4 -CO 2 binary mixtures across scales

An accurate understanding of the competitive adsorption of CH 4 -CO 2 binary mixtures in nano-confined systems is critical for engineering CO 2 storage in shale gas reservoirs. Due to difficulties in making reliable experimental observations in nano-scale, atomistic simulations (ASs), such as the Grand Canonical Monte Carlo (GCMC) method, provide a viable approach to studying the adsorption behavior of confined fluids. ASs are, however, limited in the size of the compositional domain due to the high computational cost. This work proposes a framework that combines AS and the lattice Boltzmann (LB) method to bridge the physics of confined fluids across scales. The Peng–Robinson equation of state (PR-EoS) produces fugacity coefficients, which serve as input for conducting multi-component GCMC simulations. These GCMC simulations explore the competitive adsorption behavior of CH 4 -CO 2 in nano-slits at various composition, pressure, and channel-width conditions. Both components generate adsorption layers with high densities near the walls with CO 2 preferentially adsorbing compared to CH 4 on the organic walls of carbon sheets. At the mesoscale, a pseudopotential model represents the intermolecular forces in multi-component, multiple-relaxation-time LB simulations. The LB simulations are in good agreement with the GCMC results, allowing us to obtain values for tunable LB parameters. We then extend the use of LB to simulate adsorption behavior in complex networks with nano-sized channels. The phase behavior and fluid properties in the complex geometries of nano-channels differ from nano-slits and bulk systems. Furthermore, the bridging of physics from GCMC (microscale) to LB (mesoscale) via the macroscale PR-EoS connects the adsorption behavior of binary systems across scales.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗