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DOE OSTI2021

Using Fission-Track Radiography Coupled with Scanning Electron Microscopy for Efficient Identification of Solid-Phase Uranium Mineralogy at a Former Uranium Pilot Mill (Grand Junction, Colorado)

At a former uranium pilot mill in Grand Junction, Colorado, mine tailings and some subpile sediments were excavated to various depths to meet surface radiological standards, but residual solid-phase uranium below these excavation depths still occurs at concentrations above background. The combination of fission-track radiography and scanning electron microscope energy-dispersive X-ray spectroscopy (SEM-EDS) provides a uniquely efficient and quantitative way of determining mineralogic associations of uranium that can influence uranium mobility. After the creation of sample thin sections, a mica sheet is placed on those thin sections and irradiated in a nuclear research reactor. Decay of the irradiated uranium creates fission tracks that can be viewed with a microscope. The fission-track radiography images indicate thin section sample areas with elevated uranium that are focus areas for SEM-EDS work. EDS spectra provide quantitative elemental data that indicate the mineralogy of individual grains or grain coatings associated with the fission-track identification of elevated uranium. For the site in this study, the results indicated that uranium occurred (1) with coatings of aluminum–silicon (Al/Si) gel and gypsum, (2) dispersed in the unsaturated zone associated with evaporite-type salts, and (3) sorbed onto organic carbon. The Al/Si gel likely formed when low-pH waters were precipitated during calcite buffering, which in turn retained or precipitated trace amounts of Fe, As, U, V, Ca, and S. Understanding these mechanisms can help guide future laboratory and field-scale efforts in determining long-term uranium release rates to groundwater.

58 GEOSCIENCES↗

DOE OSTI2021

Recovery of Rare Earth Oxides from Flotation Concentrates of Bastnaesite Ore by Ultra-Fine Centrifugal Concentration

Historically, the ability to effectively separate carbonate gangue from bastnaesite via flotation has frequently proven to be challenging without sacrificing significant rare earth oxide (REO) grade or recovery. However, in light of the fact that the rare earth bearing minerals often exhibit higher specific gravities than the carbonate gangue, the possibility exists that the use of gravity separation could be used to achieve such a selective separation. This however is complicated by the fact that, in cases such as this study when the liberation size is finer than 50 microns, most traditional gravity separation methods become increasingly challenging. The aim of this study is to determine the applicability of centrifugal concentrators to beneficiate ultra-fine (UF) bastnaesite and calcite bearing flotation concentrates. By using a UF Falcon, it was possible to achieve initial gravity REO recoveries exceeding 90% while rejecting on the order of 25% to 35% of the total calcium from an assortment of rougher and cleaner flotation concentrates. Additionally, when additional stages of cleaner UF Falcon gravity separation were operated in an open circuit configuration, it was possible, from an original fine feed of 35 microns containing 50.5% REO and 5.5% Ca, to upgrade up to approximately 59% REO and 2.0% calcium. While not the goal of this study, these results also support previous limited data to suggest that UF Falcons are potentially capable of treating a wider range of materials than they were originally designed for, including feeds rich in heavy mineral content.

Norgren, Alex↗

DOE OSTI2021

Ultra-Fine Centrifugal Concentration of Bastnaesite Ore

Historically, the ability to effectively separate carbonate gangue from bastnaesite via flotation has frequently proven to be challenging without sacrificing significant rare earth oxide (REO) grade or recovery. However, in light of the fact that the rare earth bearing minerals often exhibit higher specific gravities than the carbonate gangue, the possibility exists that the use of gravity separation could be used to achieve such a selective separation. This however is complicated by the fact that, in cases such as this study when the liberation size is finer than 50 µm, most traditional gravity separation methods become increasingly challenging. The purposes of this study is to determine the applicability of gravity concentrators to beneficiate bastnaesite from deleterious calcite bearing flotation feed material. Via the use of a UF Falcon, it was possible to achieve rougher gravity REO recoveries approaching the upper 80% range while rejecting on the order of 30% of the total calcium. In terms of purely REO recovery, this represents a significant improvement over results obtained via a traditional Falcon in previously reported studies.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Single-Well Push–Pull Tracer Test Analyses to Determine Aquifer Reactive Transport Parameters at a Former Uranium Mill Site (Grand Junction, Colorado)

At a former uranium mill site where tailings have been removed, prior work has determined several potential ongoing secondary uranium sources. These include locations with uranium sorbed to organic carbon, uranium in the unsaturated zone, and uranium associated with the presence of gypsum. To better understand uranium mobility controls at the site, four single-well push–pull tests (with a drift phase) were completed with the goal of deriving aquifer flow and contaminant transport parameters for inclusion in a future sitewide reactive transport model. This goes beyond the traditional use of a constant sorption distribution coefficient (K d ) and allows for the evaluation of alternative remedial injection fluids, which can produce variable K d values. Dispersion was first removed from the resulting data to determine possible reactions before conducting reactive transport simulations. These initial analyses indicated the potential need to include cation exchange, uranium sorption, and gypsum dissolution. A reactive transport model using multiple layers to account for partially penetrating wells was completed using the PHT-USG reactive transport modeling code and calibrated using PEST. The model results quantify the hydraulic conductivity and dispersion parameters using the injected tracer concentrations. Uranium sorption, cation exchange, and gypsum dissolution parameters were quantified by comparing the simulated versus observed geochemistry. All simulations required some cation exchange and calcite equilibrium, and one simulation required gypsum dissolution to improve the model fit for calcium and sulfate. Uranium sorption parameters were not strongly influenced by the other parameter values but were highly influenced by uranium concentrations during the drift phase, with possible kinetic rate limitations. Thus, a future recommendation for such push–pull tests is to collect more geochemical data during the drift phase. The final uranium sorption parameters were within the range of values determined from prior column testing. The flow and transport parameters derived from these single-well push–pull tests will provide initial parameters for any future sitewide reactive transport model.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Modeling dust mineralogical composition: sensitivity to soil mineralogy atlases and their expected climate impacts

Soil dust aerosols are a key component of the climate system, as they interact with short- and long-wave radiation, alter cloud formation processes, affect atmospheric chemistry and play a role in biogeochemical cycles by providing nutrient inputs such as iron and phosphorus. The influence of dust on these processes depends on its physicochemical properties, which, far from being homogeneous, are shaped by its regionally varying mineral composition. The relative amount of minerals in dust depends on the source region and shows a large geographical variability. However, many state-of-the-art Earth system models (ESMs), upon which climate analyses and projections rely, still consider dust mineralogy to be invariant. The explicit representation of minerals in ESMs is more hindered by our limited knowledge of the global soil composition along with the resulting size-resolved airborne mineralogy than by computational constraints. In this work we introduce an explicit mineralogy representation within the state-of-the-art Multiscale Online Nonhydrostatic AtmospheRe CHemistry (MONARCH) model. We review and compare two existing soil mineralogy datasets, which remain a source of uncertainty for dust mineralogy modeling and provide an evaluation of multiannual simulations against available mineralogy observations. Soil mineralogy datasets are based on measurements performed after wet sieving, which breaks the aggregates found in the parent soil. Our model predicts the emitted particle size distribution (PSD) in terms of its constituent minerals based on brittle fragmentation theory (BFT), which reconstructs the emitted mineral aggregates destroyed by wet sieving. Our simulations broadly reproduce the most abundant mineral fractions independently of the soil composition data used. Feldspars and calcite are highly sensitive to the soil mineralogy map, mainly due to the different assumptions made in each soil dataset to extrapolate a handful of soil measurements to arid and semi-arid regions worldwide. For the least abundant or more difficult-to-determine minerals, such as iron oxides, uncertainties in soil mineralogy yield differences in annual mean aerosol mass fractions of up to ~ 100 %. Although BFT restores coarse aggregates including phyllosilicates that usually break during soil analysis, we still identify an overestimation of coarse quartz mass fractions (above 2 µm in diameter). In a dedicated experiment, we estimate the fraction of dust with undetermined composition as given by a soil map, which makes up ~ 10 % of the emitted dust mass at the global scale and can be regionally larger. Changes in the underlying soil mineralogy impact our estimates of climate-relevant variables, particularly affecting the regional variability of the single-scattering albedo at solar wavelengths or the total iron deposited over oceans. All in all, this assessment represents a baseline for future model experiments including new mineralogical maps constrained by high-quality spaceborne hyperspectral measurements, such as those arising from the NASA Earth Surface Mineral Dust Source Investigation (EMIT) mission.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Tools for uranium characterization in carbonate samples: case studies of natural U–Pb geochronology reference materials

Laser ablation U–Pb analyses of carbonate (LAcarb) samples has greatly expanded the potential for U–Pb dating to a variety of carbonate-producing settings. Carbonates that were previously considered impossible to date using isotope dilution methods may preserve radiogenic domains that can be dated using spatially resolved laser ablation geochronology techniques. Work is ongoing to identify reference materials and to consider best practices for LAcarb. In this study we apply standard and emerging characterization tool sets on three natural samples with the dual goal of enhancing the study of carbonates and establishing a new set of well-characterized natural reference materials for LAcarb studies. We start with the existing carbonate reference material WC-1 from the Permian Reef Complex of Texas, building on the published description to offer a deeper look at U and associated trace elements. We consider a tufa sample from the Miocene Barstow Formation of the Mojave Block, California, as a possible secondary calcite reference material due to its well-behaved U–Pb systematics. There are currently no natural dolomite standards. We present an unusual dolomite sample with very well-behaved U–Pb systematics from the Miocene of the Turkana Basin of Kenya as a possible dolomite reference material for LAcarb dating. In addition to using X-ray fluorescence (XRF) mapping and spectroscopy to better understand U in these natural samples, we have analyzed multiple aliquots of each of them for 87 Sr/ 86 Sr by thermal ionization mass spectrometry (TIMS). The Sr isotope compositions are analytically homogeneous within petrographically homogeneous regions of all three samples, and thus these materials could be used as Sr isotope standards as well. While not part of the current contribution, this combination could streamline simultaneous LA analyses of 87 Sr/ 86 Sr and U–Pb geochronology.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Fluid Induced Elemental and Mineralogy Alterations of Caney Shale

ABSTRACT: Studies were conducted on cores and rock cuttings recovered from two wells drilled in Caney shale in the Southern Oklahoma. Mineralogical compositions of these samples were obtained by X-Ray Diffraction (XRD) measurements using two methods of sample preparation: conventional powder (by crushing and grinding of rock fragments) and spray-drying of micronized rock powder method. Microstructure and microanalysis were acquired by Scanning Electron Microscopy/Energy Dispersive Spectroscopy (SEM/EDS). Batch experiments were then conducted using selected rock samples and fracturing fluid whilst deionized water was used as control sample for fluid/rock interaction. These were conducted at 95°C and ambient pressure for various time periods to assess the geochemical reactivity of the Caney shale. The rock samples were subsequently recovered from fluid, dried and analysis repeated using identical XRD and SEM/EDS measurements, following the same conditions. Preliminary experimental results show rock mineralogical compositions are predominantly quartz with relatively high clay content. The clay minerals are mainly illite. Carbonate content is less than 10% by weight for most samples, with other non-clay minerals pyrite, albite, dolomite, and some apatite. In general, sprayed samples showed more intense peaks and less full width at half maxima (FWHM) relative to conventional rock-powder samples. Post-experimental mineralogical changes were observed in samples with clay portions breaking down to amorphous entities. As expected, dissolution of carbonates (calcite and dolomite) was observed and newly detected dissolution of biogenic micro quartz resulted in formation of amorphous silica. 1.0 INTRODUCTION Formation of sedimentary rocks involves processes where rock sediments are emplaced with fluids starting interactions that persist over long periods. During the lithification process, sediments and fluids react and attain equilibrium state. This equilibrium is disturbed during drilling, completion, hydraulic fracturing and other operations that involve the introduction of engineered fluids into the subsurface. To return to equilibrium, dissolution and precipitation of minerals may occur. These reactions have implications on the petrophysical properties of the reservoir. Whiles dissolution and precipitation of minerals can enhance porosity and permeability, the reverse can also be true. For example, when acidic fluids are introduced into formations with high carbonate contents, carbonate minerals dissolve into solution thus increasing the porosity and permeability of the formation. In contrast, when alkaline fluids with pH above 11 are introduced into an illite-rich shale formation, the rock-fluid interaction leads to de-flocculation of illite platelets causing substantial increase in clay fines migration, consequently significant reduction in permeability (Salles et al., 2008).

Awejori, G.↗

DOE OSTI2020

Flotation of Bastnaesite Ore Using Novel Collectors

Interest in rare earth elements (REEs) has increased due to their distinct properties and new applications. China currently has a monopoly on rare earth production due to the lack of an economically viable process used outside of China. Bastnaesite, a rare earth fluorocarbonate, is one of the most common minerals containing REEs, which is mostly comprised of cerium and other light REEs. The objective of this research is to find a novel collector for the beneficiation of bastnaesite through froth flotation experiments to increase the grade and recovery of rare earth oxides while rejecting the major gangue minerals. Microflotation and rougher bench flotation studies were evaluated to find optimal collector(s) from 19 possible candidates. Collector 2, 5, and 8 were the top performing collectors chosen from microflotation experiments. A design of experiment matrix was set up to evaluate the variables, variable interactions and provide a reverence matrix for future optimization studies. Collector 2 was assessed to be the optimal collector. A rougher flotation experiment produced a rare earth oxide grade and recovery of 41% and 78% respectively and a 91.5% rejection of calcite. Collector 8 and 14 also showed promising results in replace fatty acid.

Everly, Dylan↗

DOE OSTI2021

Raman Microscopy Analysis of Wyoming CarbonSAFE Pilot Well Thin Sections for Mineralogy and Organic Matter Characterization

Scanning confocal Raman microspectroscopy (RMS) was used to analyze thin sections for inorganic mineral content and for evaluation of organic material (OM). Thin sections were selected from a stratigraphic test well core in the Powder River Basin, Wyoming under the Wyoming CarbonSAFE project. The well was analyzed with a variety of rock and fluid characterization techniques to determine the feasibility of a commercial-scale CO2 storage site. RMS complements other analyses, including traditional petrography, SEM, porosity and permeability, and XRD For this aspect of the study, RMS is especially important in the evaluation of OM in sealing lithologies. At prospective geologic CO2 storage sites, it is imperative to assess the unconventional oil and gas potential of seals to ensure that any future development would not compromise the integrity of the seals. Whole-slide mineralogical surveys were performed on thin sections from various shale and sandstone formations. Surveys were analyzed with Direct Classical Least Squares to identify and quantify minerals. The location and concentration of minerals was color-coded and overlaid on optical images for visualization of the distribution of minerals. Dense hyperspectral Raman mapping of OM was performed on five thin sections. Eleven spectral parameters diagnostic of organic type and thermal maturity were used to train a Partial Least Squares (PLS) calibration against a set of artificially matured samples spanning the pre- to mid-oil window. The PLS was applied to the study set and a post-mature set. Additionally, the PLS was applied to each point in hyperspectral maps for visualization of trends in maturity across sample sets and discrimination of organic matter types within a given map. In inorganic surveys on thin sections, a total of 14 unique inorganic minerals were identified in Raman spectra including quartz, dolomite, calcite, hematite and anhydrite. Shale thin sections tended to be dominated by organic material. OM was often observed mixed with inorganic minerals. Sand- and mudstones were dominated by inorganic minerals. The PLS extrapolated the post-mature set to reflectances >1.2%. The study set ranged from very immature to postmature in the median of map fit-peak parameters. However, point maturity maps indicate that matrix OM in all study samples is immature and that discreet organic particles selected for mapping, which may be inertinites, bias medians towards more-mature. The work demonstrates the capabilities of RMS to perform both whole-slide mineralogy and OM analysis with applications to formation evaluation in oil & gas, carbon sequestration and mining. Here, analysis of sealing formations in the well indicates high levels of immature organic matter that would not be a viable target for future oil production that could compromise the CO2 storage site. The work brings together diverse disciplines from geology and petrography to analytical chemistry, big data and microscopy.

Myers, Grant↗

DOE OSTI2021

Combined Structural Analysis of Core and Image Log of TGH 76-31 South East of Mt Baker, Washington State

Despite active volcanism, few geothermal energy resources have been developed in the Cascades Range. Temperature Gradient Hole 76-31 was drilled to ~440 m measured depth to probe for zones where fractures provide fluid conduits that transport deep volcanic heat to shallow depths that could support baseload, carbon neutral electrical generation. These zones were predicted by a Play Fairway assessment (PFA) of resource potential along a zone 11 km west-southwest of the summit of Mount Baker Volcano. Rock core, temperature logs, and an acoustic image log were obtained. By comparison to outcrops, the core has been initially interpreted as the Chilliwack group comprised of partially metamorphosed basaltic to andesitic volcanics. Core mapping reveals complex, steeply dipping networks of fractures and brecciation along slickensided strike slip faults; clay alteration is common in many of these structures. The majority of fractures are thoroughly healed by layers of chlorite and calcite; preservation of pyrite indicates anoxic conditions. The majority of fracture porosity resides in very dense fractures a few centimeters or less in length. The image log provides good insights into attitude of fractures that fully transect the core, but generally underestimates fracture density. The combination of complex, non-planar fracture zones containing many short fractures and healing promote misinterpretation of natural fracture attitude and density in the image log. The healing and anoxic minerals are consistent with the conductive temperature gradient measured in the well below a shallow isothermal zone, although, several fractures are open or only partially healed and resulted in fluid entries into the well. Here, the equilibrated measured temperature gradient of 64ºC/km and calculated heat flow of 145 mW/m2 is more than twice the regional average, indicating local influence of the Mt Baker magmatic system at the Little Park Creek TGH site.

Cascades↗

DOE OSTI2022

Analyses of the C. Winter #10 Enhanced Open-hole Drill Stem Test of the Residual Oil Zone in the Cypress Sandstone

The objective of this report is to detail enhanced open-hole drill stem test (DST) of the Residual Oil Zone in the Cypress Sandstone. DST are 1) to confirm there is no mobile oil from the suspected residual oil zone (ROZ), 2) estimate vertical and horizontal permeability in the ROZ, and 3) test vertical communication between the Cypress main pay zone (MPZ) and the ROZ, across the upper calcite layer.

02 PETROLEUM↗

DOE OSTI2023

Subsurface Characterization for Evaluating Geothermal Resource Potential from Existing Oil and Gas Wells in Tuttle, Oklahoma: Preprint

Oil and gas (O&G) wells often encounter co-produced hot water, possibly suitable for geothermal direct-use applications. The City of Tuttle is located on the eastern part of the Anadarko sedimentary basin in Oklahoma with high heat-in-place potential and recovery capability at depth. This study aims at demonstrating the potential of geothermal energy production for direct-use applications in two public schools and 250 nearby houses in Tuttle via repurposing existing O&G wells. In this scope, geochemistry, geology, and borehole log data were collected and incorporated into a 3D conceptual subsurface model. A digital elevation model (DEM) was used to represent the study area topography with four O&G wells. In addition, hydrogeochemical characteristics of the geothermal fluid and scaling potential were analyzed using ternary diagrams and chemical ratios to develop mixing models. The subsurface geology model indicated that the study area primarily consists of Permian to Mississippian Sandstone and Limestone formations, implying a porosity ranging between 12% and 22%, and a permeability up to 3.90E-14 m2 in certain reservoir levels. The reservoir temperature is expected to be ranging between 80 degrees C to 95 degrees C around 3 km depth with an average temperature gradient of 22.8 degrees C/km. Chemical geothermometers also estimated the reservoir temperature as 90 degrees C. Findings of the chemical model demonstrated that the geothermal fluid is Sodium-Potassium-Chloride-Sulfate type and possibly mixed with shallow groundwater resulting in higher Ca and Mg concentrations and lower Na/K ratio implying lower calcite scaling. These results comprehensively characterize the potential of geothermal resources in the study area and imply that geothermal energy production by repurposing existing O&G wells is suitable for low-temperature direct-use applications.

GEOTHERMAL ENERGY↗

DOE OSTI2023

Subsurface Characterization for Evaluating Geothermal Resource Potential from Existing Oil and Gas Wells in Tuttle, Oklahoma

gas wells↗

DOE OSTI2021

PREPARATION OF CLAY-COATED GLASS SURFACES FOR MICROFLUIDICS-BASED STUDY ON CLAY-FLUID INTERACTIONS

Unique characteristics of clay, even though make any clay abundant shales a good source of adsorbed gas, make them equally difficult to produce. The clay-water interaction can cause significant swelling and fines migration in the shale formation, both of which can significantly impair the overall hydrocarbon recovery from shale. Geomaterial micromodels, developed by functionalizing traditional glass or PDMS surface with geomaterials (e.g., calcite, quartz, clay) can represent the physico-chemical properties of the natural porous media and have been used during the last few years to understand and evaluate the solid-fluid physicochemical interactions. This study focuses on developing a clay-coated geomaterial surface and investigates the effect of base fluid's salinity on clay adsorption to the glass surface. Glass capillary tubes and straight channel borosilicate glass micromodels are coated with Illite clay minerals to represent the pore-scale clay chemistry of Caney Shale, a Mississippian unconventional play in Southern Oklahoma, USA. 10 wt.% of Illite clay slurries made with brines of four different salinities are used to coat the glass-capillary tubes to understand the effect of salinity in clay adsorption on the glass surface and overall coating quality. To achieve a stable coating and evaluate the impact of heat treatment on coating's stability, straight channel glass flow cells coated with Illite clay are heat-treated at low (25 °C) and high temperature (125 °C). Dynamic flooding tests were carried out with brines on the coated surface to evaluate the stability of the coating. The experiments' outcome indicated a strong relationship between the brine's salinity and the adsorption of clay particles on the glass surface. An increase in brine concentration resulted in improved adsorption of clay particles on the glass surface. Experiments involving heat treating the glass surface following the coating demonstrated significant improvement in the stability of the coating.

02 PETROLEUM↗

DOE OSTI2023

Chitosan as a Canvas for Studies of Macromolecular Controls on CaCO 3 Biological Crystallization

A mechanistic understanding of how macromolecules, typically as an organic matrix, nucleate and grow crystals to produce functional biomineral structures remains elusive. Advances in structural biology indicate that polysaccharides (e.g., chitin) and negatively charged proteoglycans (due to carboxyl, sulfate, and phosphate groups) are ubiquitous in biocrystallization settings and play greater roles than currently recognized. This review highlights studies of CaCO 3 crystallization onto chitinous materials and demonstrates that a broader understanding of macromolecular controls on mineralization has not emerged. With recent advances in biopolymer chemistry, it is now possible to prepare chitosan-based hydrogels with tailored functional group compositions. By deploying these characterized compounds in hypothesis-based studies of nucleation rate, quantitative relationships between energy barrier to crystallization, macromolecule composition, and solvent structuring can be determined. Finally, this foundational knowledge will help researchers understand composition-structure-function controls on mineralization in living systems and tune the designs of new materials for advanced applications.

15 GEOTHERMAL ENERGY↗

DOE OSTI2025

Reaction-Induced Fracturing of Porous Carbonate Rocks during Volume-Increasing Replacement by Witherite

Volume-increasing replacement reactions can lead either to fracturing of the parent phase or to the formation of cohesive layers that passivate further reaction, but the factors that drive one outcome or the other are not understood. In this experimental study, we investigated the volume-increasing replacement of carbonate rocks (consisting of CaCO 3 and CaMg(CO 3 ) 2 ) of different porosity by witherite (BaCO 3 ). Samples were characterized using scanning electron microscopy, Raman spectroscopy, small-angle neutron/X-ray scattering, X-ray tomography, and scanning transmission electron microscopy. We observed the formation of a witherite reaction layer and witherite formation within pores and along grain boundaries. Despite this being a volume-increasing replacement reaction, newly formed witherite was porous, potentially allowing further replacement. Filled fractures were observed in the low-porosity carbonates, whereas witherite formed within pores in high-porosity carbonates. We conclude that fracturing of the parent phase versus passivation is contingent on the initial microstructure of the parent with an optimal degree of porosity required for fracturing.

Calcite↗

DOE OSTI2021

Crystallization by Amorphous Particle Attachment: On the Evolution of Texture

Abstract Crystallization by particle attachment (CPA) is a gradual process where each step has its own thermodynamic and kinetic constrains defining a unique pathway of crystal growth. An important example is biomineralization of calcium carbonate through amorphous precursors that are morphed into shapes and textural patterns that cannot be envisioned by the classical monomer‐by‐monomer approach. Here, a mechanistic link between the collective kinetics of mineral deposition and the emergence of crystallographic texture is established. Using the prismatic ultrastructure in bivalve shells as a model, a fundamental leap is made in the ability to analytically describe the evolution of form and texture of biological mineralized tissues and to design the structure and crystallographic properties of synthetic materials formed by CPA.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Molecular level study of uni/multi-axial deformation response of tobermorite 11 Å: A force field comparison study

Molecular deformation response of tobermorite 11 Å (a mineral analogue to C-S-H, the primary constituent of hydrated cement paste) under uni/tri-axial loading (both tension and compression) has been investigated in this manuscript using empirical and reactive force fields. A comparison has been chalked out amongst the responses using different force fields. Evolution of atomic environment during the deformation have studied using reactive force field. This study demonstrate the key observations on the application of different force fields to study the large deformation behaviour of the material.

36 MATERIALS SCIENCE↗