Low Water Loading Research Articles

Formulation and Characterization of Clozapine Nanosuspension as a Sublingual Film

Background: Clozapine (CLZ) is a potent antipsychotic drug that suppresses the symptoms of schizophrenia and mania. Clozapine falls into Class II (BCS); its poor bioavailability is attributed to low water solubility and an extensive first-pass effect. Objective: To prepare CLZ as a nanosuspension (NS) to improve its low water solubility and load it into a sublingual film to enhance oral bioavailability. Methods: CLZ nanosuspensions are prepared by the “solvent anti-solvent precipitation” method using Soluplus as a stabilizing agent. We evaluated the polydispersity index (PDI) and the particle size of the CLZ nanosuspension formulations. The optimized formula of CLZ nanosuspension is loaded directly onto a sublingual thin film, eliminating the need for freeze-drying for solidification by the solvent casting approach. The sublingual films were characterized by thickness, surface pH, folding endurance, disintegration time, and in vitro dissolution rate. Results: We selected the formula F1 sublingual film as the best, as it demonstrated a uniform thickness of 0.087mm, good flexibility, and a surface pH of 6.7. It disintegrated quickly in 13 seconds and had a faster in vitro dissolution rate (3 min) compared to the CLZ ordinary films. Conclusions: The results confirmed the success of CLZ NS as a sublingual thin film for dissolution rate enhancement, which may improve oral bioavailability.

Effective thermal conductivity of microemulsions consisting of water micelles in n‐decane

Microemulsions consist of a liquid dispersion medium and a dispersed phase of colloidal liquid micelles in the nanometer scale. Despite its technological relevance, the effective thermal conductivity of microemulsions has scarcely been investigated both experimentally and theoretically. To elucidate the influence of the concentration of the dispersed micelles and their morphology on the effective thermal conductivity of reverse microemulsions consisting of a n-decane-rich continuous phase and a dispersed surfactant-stabilized phase with water-free or water-swollen micelles, a steady-state parallel-plate instrument was used between 298 and 318 K at water volume fractions from 0 to 0.47. The measured effective thermal conductivities increase with increasing volume fraction of the dispersed water micelles, which is by trend accompanied by increasing effective viscosities and decreasing translational particle diffusion coefficients, as obtained by capillary viscometry and dynamic light scattering. The Hamilton-Crosser model and an analytical thermal-resistance model, which are often employed for dispersions of solid particles in liquids, describe the effective thermal conductivity of microemulsions well in case of virtually spherical micelles at low water loading. Distinct underestimations by both models assuming spherical particles appear at higher water contents and temperatures beyond the percolation at about 308 K, associated with micelle clusters up to a bicontinuous microemulsion structure. Especially for these states, it could be found that the effective thermal conductivity can be well represented by the average of a serial and a parallel resistance model for thermal conduction.

CO2 Capture by Hybrid Ultramicroporous TIFSIX-3-Ni under Humid Conditions Using Non-Equilibrium Cycling.

Although pyrazine‐linked hybrid ultramicroporous materials (HUMs, pore size <7 Å) are benchmark physisorbents for trace carbon dioxide (CO2) capture under dry conditions, their affinity for water (H2O) mitigates their carbon capture performance in humid conditions. Herein, we report on the co‐adsorption of H2O and CO2 by TIFSIX‐3‐Ni—a high CO2 affinity HUM—and find that slow H2O sorption kinetics can enable CO2 uptake and release using shortened adsorption cycles with retention of ca. 90 % of dry CO2 uptake. Insight into co‐adsorption is provided by in situ infrared spectroscopy and ab initio calculations. The binding sites and sorption mechanisms reveal that both CO2 and H2O molecules occupy the same ultramicropore through favorable interactions between CO2 and H2O at low water loading. An energetically favored water network displaces CO2 molecules at higher loading. Our results offer bottom‐up design principles and insight into co‐adsorption of CO2 and H2O that is likely to be relevant across the full spectrum of carbon capture sorbents to better understand and address the challenge posed by humidity to gas capture.

CO2 Capture by Hybrid Ultramicroporous TIFSIX‐3‐Ni under Humid Conditions Using Non‐Equilibrium Cycling

AbstractAlthough pyrazine‐linked hybrid ultramicroporous materials (HUMs, pore size &lt;7 Å) are benchmark physisorbents for trace carbon dioxide (CO2) capture under dry conditions, their affinity for water (H2O) mitigates their carbon capture performance in humid conditions. Herein, we report on the co‐adsorption of H2O and CO2 by TIFSIX‐3‐Ni—a high CO2 affinity HUM—and find that slow H2O sorption kinetics can enable CO2 uptake and release using shortened adsorption cycles with retention of ca. 90 % of dry CO2 uptake. Insight into co‐adsorption is provided by in situ infrared spectroscopy and ab initio calculations. The binding sites and sorption mechanisms reveal that both CO2 and H2O molecules occupy the same ultramicropore through favorable interactions between CO2 and H2O at low water loading. An energetically favored water network displaces CO2 molecules at higher loading. Our results offer bottom‐up design principles and insight into co‐adsorption of CO2 and H2O that is likely to be relevant across the full spectrum of carbon capture sorbents to better understand and address the challenge posed by humidity to gas capture.

Water Bridges Substitute for Defects in Amine-Functionalized UiO-66, Boosting CO2 Adsorption

The binary adsorption of CO2 and water on an amine-functionalized UiO-66 metal-organic framework (MOF) was studied experimentally and computationally. Grand canonical Monte Carlo simulations were used to investigate three additional UiO-66 MOFs with different functionalized linkers. Each MOF was studied in a defect-free form as well as two additional forms with precise linker defects. Binary adsorption isotherms are presented for CO2 at specific water loadings. While water loading in defect-free MOFs reduces the CO2 uptake, the defects slightly boost the CO2 uptake at low water loadings. It was found that water bridges form between the metal oxide cores, replacing the missing linkers. Effectively, this creates smaller pores that are more welcoming of CO2 adsorption. Experimental measurement of the binary isotherms for UiO-66-NH2 shows a behavior that is consistent with this enhancement.

Confinement effects and acid strength in zeolites

Chemical reactivity and sorption in zeolites are coupled to confinement and—to a lesser extent—to the acid strength of Brønsted acid sites (BAS). In presence of water the zeolite Brønsted acid sites eventually convert into hydronium ions. The gradual transition from zeolite Brønsted acid sites to hydronium ions in zeolites of varying pore size is examined by ab initio molecular dynamics combined with enhanced sampling based on Well-Tempered Metadynamics and a recently developed set of collective variables. While at low water content (1–2 water/BAS) the acidic protons prefer to be shared between zeolites and water, higher water contents (n > 2) invariably lead to solvation of the protons within a localized water cluster adjacent to the BAS. At low water loadings the standard free energy of the formed complexes is dominated by enthalpy and is associated with the acid strength of the BAS and the space around the site. Conversely, the entropy increases linearly with the concentration of waters in the pores, favors proton solvation and is independent of the pore size/shape.

Durability Evaluation Study for Crumb Rubber–Asphalt Pavement

In this study, the failure mechanism of crumb rubber–asphalt pavement was analyzed under the combined effects of low temperature, water, and traffic load. The investigation was carried out based on the mechanical and deformational properties of crumb rubber–asphalt mixture and the typical environmental and load conditions such pavement is typically exposed to. A method was proposed for objective evaluation of the interfacial adhesion between rubber crumbs and asphalt through consideration of the effects of the characteristics of the materials and the working environment. The main evaluation method used herein included the indirect tensile strength test under freeze–thaw–boiling cycle, and the Cántabro abrasion test under water-immersion was adopted as an auxiliary method. The evaluation system has the advantages of simple implementation, realistic simulation of the actual working state of the mixture, and reliable results. Moreover, it is a durability evaluation method that can be specifically applied to asphalt mixtures with some special aggregates or stone mastic asphalt (SMA) mixtures.

Understanding the effect of zeolite crystal expansion/contraction on separation performance of NaA zeolite membrane: A combined experimental and molecular simulation study

Experimental measurements and molecular simulations were used to investigate the effect of adsorption-induced changes in zeolite crystal size on the separation performance of NaA zeolite membrane for dehydration of alcohols. The vapor permeation (VP) separations of water/IPA showed a dramatic decrease in selectivity due to increase of IPA flux as the feed water concentration decreased. However, in the case of water/methanol and water/ethanol mixtures, the alcohol fluxes were almost independent of the feed water concentration. Permporosimetry measurements as well as molecular simulations show that at low loading of water, NaA crystals contract slightly, while they expand at higher loadings, which significantly affects the intercrystalline defects. In addition, at low water loadings intercrystalline defects are not blocked by water adsorbed at the defect sites. Both methanol and ethanol can enter the zeolite to reduce the crystal contraction. However, isopropanol cannot enter the NaA crystal and is thus unable to mitigate the effects of low water loadings. Based on this knowledge, the presence of methanol or ethanol in the water/isopropanol mixtures with low water content was expected to improve the dehydration performance of NaA zeolite membrane. This result was also observed for the dehydration of water/other large molecular mixture. Our studies here provide an improved understanding of the permeation and separations for NaA zeolite membrane.

Interaction of water with (silico)aluminophosphate zeotypes: a comparative investigation using dispersion-corrected DFT

Porous aluminophosphates (AlPOs) and silicoaluminophosphates (SAPOs) with zeolite-like structures have received considerable attention as potential adsorbents for heat transformation applications using water adsorption/desorption cycles. Since a detailed experimental characterisation of the water adsorption properties has only been performed for some of these materials, such as AlPO-18 (AEI topology) and SAPO-34 (CHA topology), more systematic insights regarding the influence of the pore topology and (for SAPOs) the arrangement of the framework protons on the affinity towards water are lacking. To study the relationships between structure and properties in more detail, the interaction of water with six structurally different AlPOs (with AEI, AFX, CHA, ERI, GIS, RHO topologies) and their SAPO analogues was investigated using dispersion-corrected density-functional theory (DFT-D) calculations. Different possible locations of silicon atoms and charge-balancing protons were considered for the SAPO systems. The calculations for SAPOs at low water loadings (one H2O molecule per framework proton) revealed that the interaction energies exhibit a considerable variation, ranging from −75 to −100 kJ mol−1 (per water molecule). The differences in interaction energy were rationalised with the different structural environment of the framework protons at which the water molecules are adsorbed. At high water uptakes (near saturation), interaction energies in the range of −65 kJ mol−1 were obtained for all AlPOs, and there was no evidence for a marked influence of pore size and/or topology on the interaction strength. The interaction of water with SAPOs was found to be approximately 5 kJ mol−1 stronger than for AlPOs due to an increased contribution of electrostatic interactions. An analysis of the structural changes upon water adsorption revealed striking differences between the distinct topologies, with the materials with GIS and RHO topologies being distorted much more drastically than the systems based on double six-ring (d6r) units. Moreover, the direct coordination of water molecules to framework aluminium atoms occurs more frequently in these materials, an observation that points towards a reduced structural stability upon hydration.

Chemical and mineralogical changes of waste and tailings from the Murgul Cu deposit (Artvin, NE Turkey): implications for occurrence of acid mine drainage.

Being one of the largest copper-producing resources in Turkey, the Murgul deposit has been a source of environmental pollution for very long time. Operated through four open pits with an annual production of about 3 million tons of ore at an average grade of about 0.5% Cu, the deposit to date has produced an enormous pile of waste (exceeding 100 million tons) with tailings composed of 36 % SiO2, 39% Fe2O3 and 32% S, mainly in the form of pyrite and quartz. Waters in the vicinity of the deposit vary from high acid-acid (2.71-3.85) and high-extremely metal rich (34.48-348.12 mg/l in total) in the open pits to near neutral (6.51-7.83) and low metal (14.39-973.52 μg/l in total) in downstream environments. Despite low metal contents and near neutral pH levels of the latter, their suspended particle loads are extremely high and composed mainly of quartz and clay minerals with highly elevated levels of Fe (3.5 to 24.5% Fe2O3; 11% on average) and S (0.5 to 20.6% S; 7% on average), showing that Fe is mainly in the form of pyrite and lesser hematite. They also contain high concentrations of As, Au, Ba, Cu, Pb, and Zn. Waters collected along the course of polluted drainages are supersaturated with respect to Fe phases such as goethite, hematite, maghemite, magnetite, schwertmannite and ferrihydrite. Secondary phases such as Fe-sulphates are only found near the pits, but not along the streams due to neutral pH conditions, where pebbles are covered and cemented by Fe-oxides and hydroxides indicating that oxidation of pyrite has taken place especially at times of low water load. It follows, then, that the pyrite-rich sediment load of streams fed by the waste of the Murgul deposit is currently a big threat to the aquatic life and environment and will continue to be so even after the closure of the deposit. In fact, the oxidation will be enhanced and acidity increased due to natural conditions, which necessitates strong remedial actions to be taken.

Nutrient export from catchments on forested landscapes reveals complex nonstationary and stationary climate signals

[1] Headwater catchment hydrology and biogeochemistry are influenced by climate, including linear trends (nonstationary signals) and climate oscillations (stationary signals). We used an analytical framework to detect nonstationary and stationary signals in yearly time series of nutrient export [dissolved organic carbon (DOC), dissolved organic nitrogen (DON), nitrate (NO3−-N), and total dissolved phosphorus (TDP)] in forested headwater catchments with differential water loading and water storage potential at the Turkey Lakes Watershed in Ontario, Canada. We tested the hypotheses that (1) climate has nonstationary and stationary effects on nutrient export, the combination of which explains most of the variation in nutrient export; (2) more metabolically active nutrients (e.g., DON, NO3−-N, and TDP) are more sensitive to these signals; and (3) catchments with relatively low water loading and water storage capacity are more sensitive to these signals. Both nonstationary and stationary signals were identified, and the combination of both explained the majority of the variation in nutrient export data. More variation was explained in more labile nutrients (DON, NO3−-N, and TDP), which were also more sensitive to climate signals. The catchment with low-water storage potential and low water loading was most sensitive to nonstationary and stationary climatic oscillations, suggesting that these hydrologic features are characteristic of the most effective sentinels of climate change. The observed complex links between climate change, climatic oscillations, and water nutrient fluxes in headwater catchments suggest that climate may have considerable influence on the productivity and biodiversity of surface waters, in addition to other drivers such as atmospheric pollution.

Russian nesting dolls effect – Using wavelet analysis to reveal non‐stationary and nested stationary signals in water yield from catchments on a northern forested landscape

AbstractDetermining catchment responses to climate signals gives insight into the potential effects of climate change. This study tested the hypothesis that a 28‐year time series of water yields from four headwater catchments in the Turkey Lakes Watershed (TLW), Ontario contains signals of non‐stationary climate change and naturally occurring stationary climate oscillations and that the effects of these signals are greater in catchments with lower rates of change in water loading and lower water storage capacity (small wetlands). Non‐stationary trends explained 0%, 18%, 44%, and 52% of the variance in the water yields of the four catchments. Wavelet analysis using Morlet wavelets identified stationary responses at multiple temporal scales, increasing the amount of variance explained to 56%, 63%, 76%, and 81% when combining stationary and non‐stationary models. The catchment with low water loading and low water storage was most sensitive to non‐stationary and stationary signals, suggesting that these catchments act as sentinels to detect climatic signals. Wavelet coherence analysis revealed correlations between global climate oscillation indices and water yield. The Atlantic Multidecadal Oscillation (AMO) index was strongly correlated with both temperature and precipitation (R2 = 0.46, P &lt; 0.001 and R2 of 0.34, P &lt; 0.001, respectively). Temperature in the TLW increased by 0.067 °C per year from 1981 to 2008, but approximately 0.037 °C of this increase can be explained by the AMO index. While it is likely that anthropogenic climate change impacts water yields, it is important to account for multiple nested climate oscillations to avoid exaggerating its effects. Copyright © 2012 John Wiley &amp; Sons, Ltd.

Interlayer Cation–Water Thermodynamics and Dynamics in Homoionic Alkali and Alkaline-Earth Exchanged Montmorillonites with Low Water Loadings

Dehydration enthalpy and dc conductivity obtained by means of thermogravimetric analysis and complex impedance spectroscopy respectively on three alkaline-earth, i.e. Mg2+, Ca2+, and Ba2+, exchanged montmorillonites with low water loading are reported. These data are compared with those previously reported on the same montmorillonite exchanged with the whole series of alkali cations, i.e. Li+, Na+, K+, Rb+, and Cs+. A comprehensive analysis of the interplay between the interlayer cations and the adsorbed water molecules is thus made possible regarding both the static, i.e. dehydration enthalpy, and dynamics, i.e. dc conductivity, points of view. It is pointed out that dehydration thermodynamics strongly depends on the cation electrostatic potential energy, whereas the dc conductivity temperature behavior, which turns out to be non-Arrhenian for the most hydrated samples can be remarkably well classified using the cation Jones-Dole viscosity B coefficient.

Internal phosphorus load estimation during biomanipulation in a large polymictic and mesotrophic lake

We quantified internal phosphorus (P) load for 26 years in the polymictic, large (155 km2) and shallow (mean depth 5.5 m) Lake Säkylän Pyhäjärvi, which was heavily biomanipulated by fish removal. Internal load was estimated as (1) partially net estimates from in situ P summer increases, (2) net estimates from P budgets (mass balance approach), and (3) gross estimates from predicted active sediment release area and sediment P release, dependent on August lake temperature. Long-term averages of these estimates were similar and large at about 60% of average external load (105 mg m−2 yr−1) and were larger than external load in years with high water temperature and low water load. Regression analysis revealed that external load is decreasing but internal load is increasing over time. Internal load was negatively correlated with annual water load and positively correlated with lake water temperature. Long-term average annual or summer P concentrations are adequately predicted by a P mass balance model that includes external load, internal load (Method 3), and sedimentation as independently predicted retention. Predictability was poor for individual years, however, partially due to the poor correlation of observed lake and outflow P concentrations, the variable abundance of planktivorous fish, and reflecting the violation of the steady state assumption when individual years are modeled. Scenario modeling shows that biomanipulation cancels out the effects of internal load and forecasts a rapid increase of internal load and P concentration due to climate change; therefore, measures that further decrease external and internal P load and strengthen biomanipulation are recommended.

Non-Arrhenian Ionic dc Conductivity of Homoionic Alkali Exchanged Montmorillonites with Low Water Loadings

Dc conductivity of the whole series of homoionic alkali exchanged montmorillonites is investigated by means of Complex Impedance Spectroscopy. Conductivity of the samples is measured at the dry state and at various water loadings between 0 and 6 absorbed water molecules per cation. Dc conductivity of all the dehydrated samples follows an Arrhenius behavior. In contrast, the hydrated samples exhibit a non-Arrhenius temperature dependence of dc conductivity that is fruitfully fitted by using the VTF’s empirical law. It is then shown that the critical temperature, TVTF, increases with water loading until the later equals approximately 3 for the Li+ and Na+ samples and higher values for the K+, Rb+, and Cs+ samples. So, it appears that the departure from the Arrhenius behavior is directly related to the number of water molecules in interaction with the alkali extra-framework cations. For water loadings higher than 3, activation energy for dc conductivity tends to values of about 0.2−0.3 eV for all samples ind...

Liquid Crystalline Systems of Phytantriol and Glyceryl Monooleate Containing a Hydrophilic Protein: Characterisation, Swelling and Release Kinetics

Swelling and phase behaviour of phytantriol and glyceryl monooleate (GMO) matrices with varying water loadings were investigated. Release of a model protein, FITC-Ova was subsequently examined. Polarised light microscopy and small angle X-ray scattering analysis showed that the addition of FITC-Ova only altered the liquid crystalline structure of phytantriol matrices at low water loadings, and that postrelease study, the phase structure of matrices at both low and high loading reflected that of the binary system. Addition of FITC-Ova to GMO matrices also altered the liquid crystalline structure when compared to the respective binary system at low but not at high loading. All samples analysed after the release study had transformed to the reverse hexagonal phase (HII). Swelling studies revealed a faster and more extensive swelling of GMO when compared to phytantriol. Release of FITC-Ova from phytantriol matrices was faster and occurred to a greater extent most likely due to the conversion of GMO matrices into the HII phase. No effect on release as a function of initial water content was observed for either lipid. We have confirmed that phytantriol based liquid crystalline matrices can sustain the release of a hydrophilic protein, suggesting its suitability as a potential sustained antigen-delivery system. © 2009 Wiley-Liss, Inc. and the American Pharmacists Association J Pharm Sci 98:4191–4204, 2009

Cation Behavior in Faujasite Zeolites upon Water Adsorption: A Combination of Monte Carlo and Molecular Dynamics Simulations

Grand Canonical Monte Carlo and molecular dynamics simulations are employed to investigate the influence of water adsorption on the arrangements and the dynamics of the sodium cations in faujasites Na56Y and Na96X. The water adsorption provokes significant cation redistributions in Na56Y, while the partition of the cations among the different crystallographic sites is not affected upon the whole adsorption process in Na96X. The first water molecules in Na56Y are adsorbed both in the sodalite cage and in the supercage, that is, interacting with cations in SI′ and SIII′, respectively. In contrast, the first water molecules in Na96X are located within the supercage interacting with cations in SIII′ only. The cation dynamics are then explored. In Na56Y, only very local motion is observed for cations in sites SI′ whatever the water loading. At low and intermediate water loadings, the cations initially in SII and SIII′ present local displacements around their initial sites only whereas they move over much longe...

Atomistic simulation of water adsorption and cation siting in polyoxoniobate materials

A new, transferable force field is developed for three α-Keggin polyoxoniobate materials with structural formulas of K 12[Ti 2O 2][SiNb 12O 40] · 16H 2O (K–Si–Ti), Na 12[Ti 2O 2][SiNb 12O 40] · 4H 2O (Na–Si–Ti), and Na 10[Nb 2O 2][GeNb 12O 40] · 6H 2O (Na–Ge–Nb). Water and cation siting is computed at various water loadings via replica exchange Monte Carlo (REMC) simulations. As water is introduced into the systems, the preferred adsorption sites are observed to change in response to cation redistribution. At low water loadings, cations prefer adsorption sites exhibiting high framework coordination. With an increase in water loading, secondary adsorption sites arise, where the cations are stabilized by water. Equilibrium water loadings are computed as a function of water partial pressure through grand canonical Monte Carlo (GCMC) simulations. The K–Si–Ti water loading at saturation is in excellent agreement with experimental single-crystal refinement data and thermogravimetry. The computed water uptake for Na–Si–Ti and Na–Ge–Nb is significantly higher than the amount of water found in powder X-ray diffraction refinements, but is in excellent agreement with thermogravimetric analysis. We conclude that powder diffraction refinement techniques have difficulty in determining water content, especially when water is highly mobile and weakly adsorbed.

Reaction of cellulose–starch gel mixtures in water at high-temperatures and pressures for developing continuous batch microreactor systems

Cellulose–starch gel mixtures (4 wt% cellulose and 4 wt% starch gel) were mixed with water in a 9:1, water:organic, volume ratios and rapidly heated (ca. 20 s) to high-temperatures (ca. 520 °C) and high-pressures (ca. 800 MPa) in 0.04 μL microreactors to examine their characteristics and reaction products. Contents of the microreactors were observed during the heating with microscopy and residues were analyzed with chromatography and spectroscopy. At high water loading densities (ca. 980 kg/m 3), heating of either starch gels or cellulose–starch gel mixtures gave a light yellow colored liquid associated with 5-hydroxymethylfurfural along with solid products that had strong absorptions at 1630 and 1530 cm −1 associated with aromatic and polycyclic ring compounds. At low water loading densities (<700 kg/m 3), a brown colored liquid was generated that had an oil-like, paraffinic hydrocarbon character along with gases, but no particles were formed. The cellulose–starch gels studied in this work can possibly be used as feedstocks in continuous batch microreactor systems.

Transferable Force Field for Water Adsorption in Cation-Exchanged Titanosilicates

A new, transferable classical force field potential for titanosilicate ion-exchange materials is reported. Plane-wave pseudopotential density functional theory (DFT) simulations are used to compute partial charges, where the atomic boundaries are partitioned through the Wigner−Seitz approach. The repulsion−dispersion interactions are modeled with a 12-6 Lennard-Jones potential. The force field is parametrized with the acid-exchanged titanosilicate and transferred to the sodium-, cesium-, and strontium-exchanged titanosilicates and their niobium-substituted counterparts. Grand canonical Monte Carlo simulations are conducted to compute the sorptive properties of water in the acid-exchanged titanosilicate. Excellent agreement of the saturated water loading, positions, and occupancies with experimental neutron diffraction results is observed, while the adsorption energies at low water loading match DFT calculations. In transferring the force field to the sodium-, cesium-, and strontium-exchanged titanosilicates, canonical replica exchange Monte Carlo simulations are used to enhance cation sampling. The Wigner−Seitz force field parametrization effectively predicts the adsorption properties and provides a molecular-scale picture of the origins of titanosilicate selectivity in these materials. Overall, the methodology for translating electronic structural information derived from DFT calculations to classical force field based simulations can easily be extended to alternative crystalline materials such as zeolites and clays.