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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Evaluation of adsorption and mechanical strength of 13X zeolite mixtures with phyllosilicate binders using molecular dynamics simulation and positron annihilation spectroscopy

There is growing interest in developing zeolites with novel internal structures that have optimal adsorptive capacity and high mechanical strength, while offering advantages, such as being light weight. We integrate computational and experimental methods to explore the effect of binder/zeolite types, and weight percentages on the mechanical strength of 13X zeolite and adsorption capacities of N 2 , H 2 O, and CO 2 for additive manufacturing (AM) applications with the goal of maximizing both adsorption and strength. Zeolite 13X mixtures and phyllosilicate binders (either bentonite or kaolin) are combined using molecular dynamics (MD) simulations to create structures with various binder/zeolite weight percentages. Further, adsorption capabilities and mechanical strength are assessed using the grand canonical Monte Carlo (GCMC) and ReaxFF modules, respectively. Our modeling shows that an optimized zeolite/binder ratio for N 2 adsorption is around 15 wt% for kaolin and roughly 10 wt% for bentonite. The resulting parameters can be applied to facilitate macro-scale computational fluid dynamics (CFD) and finite element method (FEM) simulations of an AM zeolite structure. We also performed Positron Annihilation Lifetime Spectroscopy (PALS) measurements on zeolite samples to explore the effect of changes in the internal volume. The results show an inverse relationship between the free volume and the solid loading and adding a binder changes the morphology of the zeolite-binder compound and decreases open-volume area significantly.

36 MATERIALS SCIENCE↗
DOE OSTI2021

CO and H 2 adsorption on Au-Ni bimetallic surfaces: a combined experimental and DFT theoretical study

Au-Ni bimetallic thin films were grown on refractory metal substrates. CO and H 2 adsorption on Au-Ni bimetallic surfaces have been studied by a combination of in situ polarization modulation infrared reflection absorption spectroscopy (PM-IRRAS), temperature-programmed desorption (TPD), and density functional theory (DFT) calculations. It is found CO desorption peak shifts from 413 K on pure Ni surfaces to 293 K on the isolated Ni atoms formed by alloying with Au atoms. The sharp decrease of CO desorption temperature on Au-Ni surfaces with increasing Au coverage is caused by the change of the favored CO adsorption sites from bridge/hollow sites on pure Ni surfaces to Ni top sites on Au-Ni bimetallic surfaces. In situ PM-IRRAS shows two CO adsorption bands on Au sites at 2119 cm −1 and 2103 cm −1 on Au-Ni surfaces at 80 K, which are due to CO bound on under-coordinated Au atoms and electron negatively charged Au sites modified with nearby Ni atoms, respectively. Even with the Au-Ni surface temperature at as low as 100 K, CO adsorption induced Ni surface segregation has been observed by in situ PM-IRRAS. Furthermore, DFT calculation results discover the adsorption energy of CO on Ni top sites continues to decrease with increasing Au coverage due to the geometric ensemble effect and the lowered d-band center after Ni alloying with Au. H 2 desorption temperature decreases from 363 K on pure Ni thin films to 302 K with increasing Au coverage to 0.6 ML. A new H 2 peak appears at around 170 K on the Au-Ni surfaces with Au coverages between 0.6 ML and 0.9 ML. This new H 2 TPD peak is assigned to H 2 desorption from the totally isolated Ni sites. With Au coverage above 1.5 ML, there is no any H 2 desorption detected. Finally, the combined surface science studies and DFT calculations provide new insights into the surface structure-activity correlation of Ni-base bimetallic surface alloys.

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

Enhanced Sulfur Dioxide Adsorption in UiO-66 Through Crystal Engineering and Chalcogen Bonding

Adsorption of corrosive SO 2 gas occurs in metal–organic frameworks (MOFs) including UiO-66. Improvements in SO 2 capacity is obtained through the incorporation of residual modulators in the UiO-66 framework by introducing new binding sites in the material, through residual modulators. Four residual modulators were investigated (acetic acid, trifluoroacetic acid, 3-DMAP acid, cyanoacetic acid), and the UiO-66 framework modulated with cyanoacetic acid exhibited nearly twice the SO 2 uptake for the 18:1 modulator/linker synthesis ratio compared with other modulated UiO-66 structures. Density functional theory investigations confirmed that targeted host–guest interactions were maintained after the modulator was incorporated into the framework. The strongest binding energy was between SO 2 and cyanoacetic acid, consistent with dynamic SO 2 adsorption data, and identified contributions from both the SO 2 reacting with the residual modulator and the coordinating linkers. The successful increase in dynamic SO 2 capacity illustrates how often-overlooked non-covalent interactions can be used in targeted adsorption applications. Further investigation into weak electrostatic interactions for adsorption properties is also needed to advance the potential selectivity and capacity in the adsorption sphere.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Influence of Metal Identity on Light-Induced Switchable Adsorption in Azobenzene-Based Metal–Organic Frameworks

Energy-efficient capture and release of small gas molecules, particularly carbon dioxide (CO 2 ) and methane (CH 4 ), are of significant interest in academia and industry. Porous materials such as metal–organic frameworks (MOFs) have been extensively studied, as their ultrahigh porosities and tunability enable significant amounts of gas to be adsorbed while also allowing specific applications to be targeted. However, because of the microporous nature of MOFs, the gas adsorption performance is dominated by high uptake capacity at low pressures, limiting their application. Hence, methods involving stimuli-responsive materials, particularly light-induced switchable adsorption (LISA), offer a unique alternative to thermal methods. Here, we report the mechanism of a well-known LISA system, the azobenzene-based material PCN-250, for CO 2 and CH 4 adsorption. There is a noticeable difference in the LISA effect dependent on the metal cluster involved, with the most significant being PCN-250-Al, where the adsorption can change by 83.1% CH 4 and 56.1% CO 2 at 298 K and 1 bar and inducing volumetric storage changes of 36.2 and 33.9 cm 3 /cm 3 at 298 K between 5 and 85 bar (CH 4 ) and 2 and 9 bar (CO 2 ), respectively. Using UV light in both single-crystal X-ray diffraction and gas adsorption testing, we show that upon photoirradiation, the framework undergoes a “localized heating” phenomenon comparable to an increase of 130 K for PCN-250-Fe and improves the working capacity. Furthermore, this process functions because of the constrained nature of the ligand, preventing the typical trans-to-cis isomerization observed in free azobenzene. In addition, we observed that the degree of localized heating is highly dependent on the metal cluster involved, with the series of isostructural PCN-250 systems showing variable performance based upon the degree of interaction between the ligand and the metal center.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

The development and potential uses of an Adsorption Water Collection System for the Trash Compaction Processing System designed for operation in the International Space Station Express Rack

The use of adsorption as an alternative to current state of the art water collection and phase separation methods for human space flight is being investigated at NASA Ames Research Center. A system called the Adsorption Water Recovery System was designed to work with the Trash Compaction Processing System. The system uses modular adsorption columns that can be combined both in parallel and series and allow for relatively easy system sizing. The system is intended to be a standalone system that may also be adapted for other applications that involve adsorption. This paper describes the design and potential operating parameters and configurations of the Adsorption Water Recovery System.

trash↗
DOE OSTI2025

The Anisotropic Adsorption of De Novo Allosteric Two‐Component Protein Fibers on Mica Surfaces

Protein adsorption at solid–liquid interfaces underlies many biomedical and materials applications, yet the mechanisms governing adsorption of proteins and their assemblies remain poorly understood. Here we investigate de novo–designed proteins that self-assemble into three fibrillar morphologies — small (S), large (L), and helical (H)—on muscovite mica. S-fibers are metastable, forming first but diminishing as L- and H-fibers develop and deposit. Adsorption of both fibers and monomers depends on fiber morphology and solvent environment, which is modulated by the substrate. The anisotropic surface features of the fiber types—long axis of S- and L-fibers and helical grooves of H-fibers—correlate with specific crystallographic directions on mica (001). S- and L-fibers align along the unique lattice axis, while the substrate-facing groove of H-fibers preferentially aligns along the remaining symmetry-related directions. Increasing potassium chloride (KCl) concentrations to molar levels alters adsorption, decreasing monomer coverage relative to fibers. These observations, interpreted through the effect of interfacial interface, indicate that ion-mediated modulation of hydration layers governs electrostatic interactions and alignment. This study reveals how coupling between protein topography, substrate crystallography, and hydration structure dictates selective adsorption and orientation of protein assemblies, offering insights for rational biomolecular material design.

AFM↗
DOE OSTI2021

Monte Carlo simulations for water adsorption in porous materials: Best practices and new insights

Technologies based on water adsorption such as water harvesting from air have tremendous potential in mitigating important global crises such as water scarcity. An important challenge to the deployment of such technologies is finding optimal adsorbent materials. Given the large materials space of available adsorbents, large-scale computational screening can be extremely helpful for this task. This work explores the methods and details associated with such screening procedures and recommends best practices. We also shed light on the limitations of traditionally used and inexpensive to compute prescreening approaches involving geometric and energetic features to predict water adsorption behavior of porous materials. Such approaches can provide general trends to predict adsorption behavior but may lead to the overlook of potentially important structures due to the complex nature of water adsorption. Finally, this study offers insights for future water adsorption simulations to facilitate the development of optimal water adsorbents.

42 ENGINEERING↗
DOE OSTI2021

Response surface methodology guided adsorption and recovery of free fatty acids from oil using resin

The presence of free fatty acids interferes with the conversion of plant oils to biodiesel. In this work, four strong and weak base resins were evaluated for the removal of free fatty acids (FFA) from oil. Amberlite FPA 51 showed the highest adsorption capacity of FFA. A resin concentration above 3% could enable a higher percentage FFA adsorption. The adsorption process fitted a pseudo-first-order kinetic model and achieved equilibrium in approximately 8 h. A full factorial design was used to optimize the resin and FFA concentrations at a fixed temperature (40°C). A ratio of resin to fatty acid concentrations above 1.875 was sufficient for 70% adsorption and the amount adsorbed continued to increase with further added resin. A two-step washing of resin using hexane and ethanol recovered approximately 67.55%±4.05% of the initially added fatty acid. The resin that was used was regenerated with 5% NaOH and re-used for a minimum of three consecutive cycles. However, the adsorption capacity diminished to 75% of the initial cycle in cycles 2 and 3. Thus, the work presents a resin-based process for deacidification of oil to reduce fatty acid content of oil for biodiesel production.

09 BIOMASS FUELS↗
DOE OSTI2023

Molecular Dynamics Simulation of Pore-Size Effects on Gas Adsorption Kinetics in Zeolites

Strong gas-mineral interactions or slow adsorption kinetics require a molecular-level understanding of both adsorption and diffusion for these interactions to be properly described in transport models. In this combined molecular simulation and experimental study, noble gas adsorption and mobility is investigated in two naturally abundant zeolites whose pores are similar in size (clinoptilolite) and greater than (mordenite) the gas diameters. Simulated adsorption isotherms obtained from grand canonical Monte Carlo simulations indicate that both zeolites can accommodate even the largest gas (Rn). However, gas mobility in clinoptilolite is significantly hindered at pore-limiting window sites, as seen from molecular dynamics simulations in both bulk and slab zeolite models. Further, experimental gas adsorption isotherms for clinoptilolite confirm the presence of a kinetic barrier to Xe uptake, resulting in the unusual property of reverse Kr/Xe selectivity. Finally, a kinetic model is used to fit the simulated gas loading profiles, allowing a comparison of trends in gas diffusivity in the zeolite pores.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Screening of transition metals for PFAS adsorption: A comparative DFT investigation

Transition metals are promising candidates for catalytic destruction of per- and polyfluoroalkyl substances (PFAS). This study employed density functional theory (DFT) calculations to systematically investigate the adsorption of PFAS, which is a critical step in the catalytic process, onto a group of transition metals, namely Cu, Pd, Pt, and Rh. The investigation considered the influence of different PFAS characteristics, including chain length, functional group (i.e., sulfonic vs. carboxylic), and protonation state (i.e., protonated, anionic, and deprotonated radical) on the adsorption mechanism. Overall, the findings indicated that the adsorption of PFAS on transition metals exhibited thermodynamically favorable energetics, with Rh showing the most favorable adsorption for PFAS. However, the adsorption strength was significantly dependent on the protonation state of PFAS. Cu was the highest electron donor, while Pt was the highest electron acceptor. Results were compared to experimental studies in the literature for qualitative validation.

Adsorption↗
DOE OSTI2024

Adsorption of terbium (III) on DGA and LN resins: Thermodynamics, isotherms, and kinetics

Two commercially available extraction chromatography (EXC) resins containing N,N,N’,N’-tetra-n-octyldiglycolamide (DGA Resin, Normal, 50 – 100 μm) and Bis(2-ethylhexyl) phosphate (LN Resin, 100 – 150 μm) were used as adsorbents to study fundamental adsorption properties such as thermodynamic values, equilibrium isotherms, and kinetic uptake models for terbium(III) adsorption. Weight distribution ratios (D w ) for terbium on DGA and LN resins were measured using a [ 160 Tb]Tb 3+ radiometric tracer in nitric acid as a function of acidity, temperature, initial analyte concentration, and equilibrium time. The D w values showed increasing binding affinity for DGA resin at high nitric acid concentrations and decreasing binding affinity for LN resins. Thermodynamic studies for DGA and LN resins revealed that the Gibbs free energy (ΔG) increased consistently with temperature. To model equilibrium data, increasingly higher parameter equilibrium isotherm models (Henry (1) < Langmuir, Freundlich (2) < Redlich-Peterson (3) < Fritz-Schluender (4)) were compared on their root mean squared errors (RMSE) and adjusted determination coefficients to determine the most applicable model. In all cases, the empirical four-parameter Fritz-Schluender isotherm demonstrated a superior fit. Similar comparisons for reaction-based kinetic models (Pseudo-first-order < Pseudo-second-order < Pseudo-n-order) revealed that the higher-order PNO model yielded a superior fit of kinetic data for both resins. Furthermore, in some cases, adsorption isotherms and kinetic models could also be modeled by a lower-order model with minimal change in error parameters. Weber-Morris plots revealed that two linear sections are observed for each resin, where the first linear segment is attributed to fast (film diffusion) adsorption of terbium, followed by slower intraparticle diffusion of terbium through the pores as the rate-limiting step. Based on the Weber-Morris plot, both film and intraparticle diffusion are involved in controlling the kinetic rate of adsorption for DGA and LN resins.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

A study of rare earth ion-adsorption clays: The speciation of rare earth elements on kaolinite at basic pH

Synthesized rare earth ion-adsorption clays (La, Ce, Nd, Dy and Y, ~ 400 ppm each) were prepared from kaolinite at various basic pH in open-air conditions. X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), and inductively coupled plasma mass spectrometry (ICP-MS) were used to characterize the effect of pH on the adsorption mechanism of rare earth elements (REEs) on kaolinite. The crystal structure of kaolinite by XRD analysis is not altered after REE adsorption, suggesting that REEs are bound to the surface of kaolinite. Elemental analysis by XPS and ICP-MS show that the surface concentration of REEs on kaolinite is pH dependent, and a local maximum of the surface concentration is achieved at pH 10. Three characteristics of the La 3d 5/2 XPS photoemission feature were measured and compared to those of standard La compounds to probe the speciation of REEs, and electrostatically bound hydroxides such as REE(OH) 2 + are identified as the primary species on the surface of kaolinite. Finally, compared to the typical ion-adsorption clays with intrinsic acidic pH, clays synthesized at basic pH exhibit similarly high rare earth ion-exchange efficiency with ammonium sulfate (AS), suggesting that rare earth ion-adsorption clays can exist in both acidic and basic environments.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Numerical modeling of ion transport and adsorption in porous media: A pore-scale study for capacitive deionization desalination

In this report a pore-scale model is presented to simulate the dynamic ion transport and adsorption processes in porous electrodes used for capacitive deionization (CDI). The Stokes equation governing water flow is solved using the lattice Boltzmann method and Nernst-Planck equation describing ion transport is solved using the finite volume method. The ion adsorption process is considered at the surface of carbon electrodes. After validation against analytical solutions and published results, the model is used to study the coupled water flow, ion transport and adsorption in both two-dimensional and three-dimensional porous CDI electrodes at the pore scale. The effect of electrode microstructure, electrical potential and flow velocity on the adsorption processes is quantitatively investigated, and the relative importance of various parameters is determined. The presented model can be a powerful numerical tool to quantitatively analyze ion transport and adsorption in porous electrodes, and may provide useful information for the design and optimization of CDI electrodes and operating conditions for desired desalination efficiency, water throughput and cost.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Hydrogen adsorption and transport in clay-rich geomaterials: Implications for large-volume underground hydrogen storage

Depleted oil and gas reservoirs, characterized by impermeable clay-rich caprocks, are promising sites for large-scale underground hydrogen storage (UHS), which is a key strategy to support hydrogen-based energy systems. However, experimental data on hydrogen storage in clay-rich geomaterials remain scarce. In this work, we experimentally investigated hydrogen adsorption and migration in clay-rich geomaterials in the presence of nitrogen and water under controlled temperatures. Experimental observations showed that hydrogen was adsorbed in dry illite. A dual-porosity transport model was developed to interpret hydrogen transport between large-pore and small-pore domains in illite. The large-pore domain is the space between clay particles (i.e., inter-particle space), whereas the small-pore domain is the nanoscale pore space between clay mineral layers (i.e., inter-layer or intra-particle space). In contrast, nitrogen showed no evidence of adsorption in dry illite because it cannot move into the small-pore domain due to the relatively large kinetic diameter, referred to as the molecular sieving effect. Here, we found that 0.7–1.3 nm is the length scale regulating this molecular sieving effect, matching the interlayer spacing in illite, suggesting that nitrogen is a promising cushion gas in UHS, which aims to maintain adequate pressure in the reservoir for economic operations. In wetted illite, hydrogen was not adsorbed into the interlayer space due to the occupation of adsorption sites by interlayer water, which highlights the critical role of the clay hydration state in controlling hydrogen-clay interactions. Additionally, hydrogen adsorption experiments on crushed shale indicated that the shale surface possessed adsorption sites more favorable for hydrogen than for nitrogen. Through these experiments, we provide new insights into hydrogen storage mechanisms in clay-rich geomaterials and offer valuable laboratory data for evaluating the performance of large-scale UHS systems.

Adsorption↗
DOE OSTI2023

Boron adsorption in clay minerals: Implications for martian groundwater chemistry and boron on Mars

Boron has been detected on Mars in calcium-sulfate veins found within clay mineral rich rocks on Mars by the Mars Science Laboratory (MSL) Curiosity rover using Laser Induced Breakdown Spectroscopy (LIBS) analysis. Borates play a vital role in stabilizing ribose on Earth and has been suggested as a key requirement for life. Borate ions readily adsorb to phyllosilicate clay minerals. The discovery of boron on Mars in proximity to phyllosilicate-bearing bedrock may have strong implications for potential past prebiotic conditions on Mars. In this study we generated a suite of clay minerals with adsorbed borate, including both typical terrestrial clay minerals (montmorillonite) and Mars-analog clay minerals (nontronite, saponite, griffithite), to understand controls on borate adsorption and to analyze with LIBS to compare with MSL data. Clay minerals were subjected to mineralogical and chemical analysis before and after adsorption. Adsorption analysis revealed that the Mars analog clay minerals adsorbed less boron than terrestrial counterparts, but within comparable amounts to those detected on Mars and in meteorites. Post-adsorption analysis by X-ray diffraction (XRD) revealed slight changes in the interlayer spacing of many of the clay minerals. Based on the adsorption analysis of the Mars-analog clay minerals, phyllosilicate-bearing bedrock in Gale crater may contain up to 90-110 ppm B. A series of borate-enriched samples were created for analysis of LIBS spectra from ChemCam on the Curiosity rover and SuperCam on the Perseverance Rover. Finally, the results of this study may provide insight into martian groundwater geochemistry processes and the mobility of a key molecule connected with life.

58 GEOSCIENCES↗
DOE OSTI2020

Calorimetric metal vapor adsorption energies for characterizing industrial catalyst support materials

Many important catalysts and electro-catalysts for energy and environmental technologies involve late transition metal atoms and nanoparticles dispersed across the surface of high-surface-area support materials, for example, oxide nanoparticles. The surface reactivity and long-term stability against deactivation of these materials depends strongly on the strength of bonding of the metal atom and nanoparticles to the support surface. Here, we introduce a novel calorimetry method that implements a LiTaO 3 crystal for heat detection and extends metal adsorption calorimetry to surfaces of nanomaterials that are deposited from liquid solutions, as is typical when preparing industrial catalyst supports. This allows one to measure the strength of metal atom bonding and the adhesion energy of metal nanoparticles to clean surfaces of technologically relevant catalyst supports. We demonstrate that here by measuring the heat of Ag vapor adsorption onto the clean surfaces of high-surface-area TiO 2 anatase powdered support materials (i.e., 5-nm-diameter nanoparticles). These heats of adsorption show a pulse-to-pulse standard deviation of only 9.3 kJ/mol (3.3%) for pulses containing only 1% of a monolayer of Ag vapor, with potential for a 5-fold reduction in noise if used with another metal evaporator. The calorimeter was also proven to work well measuring heats of Ag adsorption on calcium niobate(001) nanosheets deposited as thin films from liquid solution. Here, this calorimeter opens up the possibility of using metal adsorption calorimetry to screen catalyst support materials for the strengths with which they bind metal atoms and metal nanoparticles, offering new opportunities to discover better support materials or for basic scientific study of structure / function relationships with respect to metal / support bond energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Influence of porous aluminosilicate grain size materials in experimental and modelling Cs + adsorption kinetics and wastewater column process

This paper focuses on the influence of the grain size of a geopolymer based adsorbent on its Cs + adsorption performances both in batch and fixed-bed process. The geopolymer phase was used as a binder to support NaY zeolite particle in a 20 wt% charged porous composite with 160 m 2 .g –1 of porous surface area. These samples were shaped with three grain sizes (50 /100/500 µm) to remove 80–90 mg/g of Cs + in batch and column operations. After their microstructural and porous characterizations, their efficiency and adsorption characteristics were investigated through adsorption isotherms and kinetic in the two processes. While the grain size has no influence on the maximal extraction capacity of the adsorbent, it strongly affects the sorption kinetic. By coupling experimental data and a modelling approach, the complex sorption mechanism was highlighted, suggesting a new insight of the contaminant sorption kinetic. Then, comparison of batch and column adsorption experiments illustrates the detailed explanation of various process parameters for column study. The results show challenges for fixed-bed column utilization by the choice of the appropriate grain size as a compromise between the material sorption kinetic and hydrodynamic considerations. Furthermore, this is of high importance to more accurately optimize the design of column adsorption to assess the transport of Cs+ in multi-porous tailored grain size materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Discrepancy quantification between experimental and simulated data of CO 2 adsorption isotherm using hierarchical Bayesian estimation

Here, to quantitatively analyze the inconsistencies commonly observed between experimental and simulated adsorption isotherms, parameter estimation of adsorption isotherm models was conducted by hierarchical Bayesian estimation with parameter uncertainties being quantified as probability distributions. The estimation method was implemented using Markov Chain Monte Carlo (MCMC) to analyze multiple data sets obtained from different sources, including a publicly available database. To describe the discrepancies of experimental and simulated adsorption data, the simulation data was set as the reference to which experimental measurements were compared. We applied the proposed approach to analyze CO 2 adsorption isotherms that are measured and simulated on zeolite 13X and MIL-101(Cr). In these case studies, the discrepancy of CO 2 adsorption isotherm was successfully quantified between experimental measurements and predictions given by molecular simulations using Grand Canonical Monte Carlo (GCMC), where uncertainties were quantified as probability distributions. Furthermore, experimental data sets that agree well with the GCMC simulation have been identified, providing insights into experimental and measurement methods as well as choosing the right assumptions in the molecular simulation.

42 ENGINEERING↗