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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 361 records · Page 20

Photovoltaic windows cut energy use and CO 2 emissions by 40% in highly glazed buildings

Buildings account for 30% of global energy use. The architectural trend across building sectors is toward more glass despite higher energy use and carbon emissions than opaque cladding alternatives. Numerous window technologies - low-emissivity coatings, triple glazing, dynamic tinting, and the more recently developed photovoltaic glass - have emerged in the last two decades as approaches to reduce building energy. However, a comprehensive understanding of where and how these window technologies can be installed to enable optimal energy savings under different climate conditions remains limited. Here we test window technologies using thousands of macroscale building-energy simulations for different climate zones and building designs to evaluate the associated net energy use and carbon-emissions reduction potential. Novel window technologies, especially photovoltaic windows with high thermal performance, offer energy savings in all climates, ranging from 10,000-40,000 GJ per year over substandard windows for a typical office building, resulting in up to 2,000 tons of annual CO 2 emissions reduction. Highly glazed, net-zero buildings are achievable via photovoltaic windows when combined with careful geometric considerations.

14 SOLAR ENERGY↗

Lattice Boltzmann methods for multiphase flow and phase-change heat transfer

We report that over the past few decades, tremendous progress has been made in the development of particle-based discrete simulation methods versus the conventional continuum-based methods. In particular, the lattice Boltzmann (LB) method has evolved from a theoretical novelty to a ubiquitous, versatile and powerful computational methodology for both fundamental research and engineering applications. It is a kinetic-based mesoscopic approach that bridges the microscales and macroscales, which offers distinctive advantages in simulation fidelity and computational efficiency. Applications of the LB method are now found in a wide range of disciplines including physics, chemistry, materials, biomedicine and various branches of engineering. The present work provides a comprehensive review of the LB method for thermofluids and energy applications, focusing on multiphase flows, thermal flows and thermal multiphase flows with phase change. The review first covers the theoretical framework of the LB method, revealing certain inconsistencies and defects as well as common features of multiphase and thermal LB models. Recent developments in improving the thermodynamic and hydrodynamic consistency, reducing spurious currents, enhancing the numerical stability, etc., are highlighted. These efforts have put the LB method on a firmer theoretical foundation with enhanced LB models that can achieve larger liquid-gas density ratio, higher Reynolds number and flexible surface tension. Examples of applications are provided in fuel cells and batteries, droplet collision, boiling heat transfer and evaporation, and energy storage. Lastly, further developments and future prospect of the LB method are outlined for thermofluids and energy applications.

42 ENGINEERING↗

Femtosecond laser induced breakdown spectroscopy of Cu at the micron/sub-micron scale

While femtosecond Laser Induced Breakdown Spectroscopy has been studied in the macro-scale (i.e. ablation crater sizes of tens to hundreds of micrometers), the spectral emission mechanisms at the micron/sub-micron scale remain largely unknown, mainly because of the challenges associated with spectral emission acquisition from the limited amounts of ablated mass at these small lengthscales. In this work we study the limits of detection, the laser-induced plasma properties and spectral emission efficiency of Cu at the micron/submicron scale. Although the corresponding number electron densities and temperatures are similar to those reported for macroscale laser ablation, our findings suggest less efficient luminous spectral emission per ablated volume as we scale down in laser energy and crater sizes. Furthermore, these results provide a first insight into fs laser-induced plasma properties at the micron/sub-micron scale regime.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Microscale water distribution and its effects on organic carbon decomposition in unsaturated soils

Microscale water distribution in the subsurface is key to many geochemical and biogeochemical reactions. This study investigated microscale water distribution and movement in unsaturated soils using micro-continuum hydrodynamic models, and examined the effect of microscale water distribution on organic carbon (C) decomposition using a micro-continuum biogeochemical reaction model. The micro-continuum hydrodynamic model that relates capillary pressure to porosity captured the measured water imbibition curve at the core scale, and exhibited reasonable water distribution and movement at the microscale. The simulations of organic C decomposition illustrate that microscale water distribution strongly affected the distribution of C decomposition rates by regulating the availability of dissolved organic C and oxygen. Particularly, changes in water distribution altered the location and intensity of reactive hotspots and thereby CO2 flux from soils. The microscale interactions between water content and organic C decomposition rate provide underlying mechanisms for explaining macroscale phenomenon observed in laboratory and fields. Overall, this study presents a useful tool for explicating hydro-biogeochemical behaviors in the subsurface by integrating micro-continuum hydrodynamic and biogeochemical reaction modeling.

Yan, Zhifeng↗

Three-dimensional hierarchical nanoporous copper via direct ink writing and dealloying

Three-dimensional (3D) hierarchical nanoporous Cu (3DHNP-Cu) is synthesized using a combination of direct ink writing (DIW) based 3D printing, thermal sintering, and chemical dealloying of Mn–Cu alloys. Through tuning processing conditions such as ink composition and cooling rate (after sintering), with consideration of Mn loss during sintering, 3DHNP-Cu with fully bicontinuous nanostructures and negligible residual Mn can be produced after dealloying. The 3DHNP-Cu is comprised of structural features that span seven orders of magnitude, where DIW digitally controls macroscale porous features, thermal sintering and degradation of the binding polymer determines microscale porous features, and dealloying gives rise to nanoscale pores.

36 MATERIALS SCIENCE↗

Pyroelectric energy harvesting using liquid-based switchable thermal interfaces

The pyroelectric effect offers an intriguing solid-state approach for harvesting ambient thermal energy to power distributed networks of sensors and actuators that are remotely located or otherwise difficult to access. There have been, however, few device-level demonstrations due to challenges in converting spatial temperature gradients into temporal temperature oscillations necessary for pyroelectric energy harvesting. We demonstrate the feasibility of a device concept that uses liquid-based thermal interfaces for rapid switching of the thermal conductance between a pyroelectric material and a heat source/sink and can thereby deliver high output power density. Using a thin film of a pyroelectric co-polymer together with a macroscale mechanical actuator, we operate pyroelectric thermal energy harvesting cycles at frequencies close to 1 Hz. Film-level power densities as high as 110 mW/cm(3) were achieved, limited by slow heat diffusion across a glass substrate. When combined with a laterally interdigitated electrode array and a MEMS actuator, the present design offers an attractive option for compact high-power density thermal energy harvesters. (C) 2012 Elsevier B.V. All rights reserved.

Cha, G↗

Development of coring procedures applied to Si, CdTe, and CIGS solar panels

Most of the research on the performance and degradation of photovoltaic modules is based on macroscale measurements of device parameters such as efficiency, fill factor, open-circuit voltage, and short-circuit current. Our goal is to develop the capabilities to allow us to study the degradation of these parameters in the micro- and nanometer scale and to relate our results to performance parameters. To achieve this objective, the first step is to be able to access small samples from specific areas of the solar panels without changing the properties of the material. In this paper, we describe two coring procedures that we developed and applied to Si, CIGS, and CdTe solar panels. In the first procedure, we cored full samples, whereas in the second we performed a partial coring that keeps the tempered glass intact. The cored samples were analyzed by different analytical techniques before and after coring, at the same locations, and no damage during the coring procedure was observed.

14 SOLAR ENERGY↗

Nanoscale friction of CVD single-layer MoS 2 with controlled defect formation

Two-dimensional (2D) layered nanomaterials such as graphene, molybdenum disulfide (MoS 2 ), or tungsten disulfide offer a promising solution in areas of solid-state lubrication, due to their excellent mechanical properties as well as low friction. However, defects can influence their friction and reduce their superior tribological properties. Thus, it is crucial to understand the effects of defects on sliding behavior in 2D nanomaterials, to foster a functional strategy for utilizing 2D nanomaterials as solid-state tribological films. In this study, frictional effects of defects, grain boundaries, and atomic-scale structural defects were explored on chemical vapor deposition (CVD) grown single layer MoS 2 . Selective patterning of defects into MoS 2 was accomplished via controlled irradiation of helium ions with varying ion doses. The friction of MoS 2 was characterized by friction force microscopy (FFM) and was found that friction depends on the defect formation controlled by helium ion irradiation. This approach offers a correlation between surface topography, defects and friction. Understanding the relative friction of MoS 2 in the presence of different levels of defects is foundational to studying tribological properties of a single layer MoS 2 at both nanoscales and macroscales.

36 MATERIALS SCIENCE↗

A percolating path to green iron

About 1.9 gigatons of steel is produced every year, emitting 8% (3.6 gigatons) of global CO 2 in the process. More than 50% of the CO 2 emissions come from a single step of steel production, known as ironmaking. Hydrogen- based direct reduction (HyDR) of iron oxide to iron has emerged as an emission-free ironmaking alternative. However, multiple physical and chemical phenomena ranging from nanometers to meters inside HyDR reactors alter the microstructure and pore networks in iron oxide pellets, in ways that resist gaseous transport of H 2 /H 2 O, slow reaction rates, and disrupt continuous reactor operation. Using synchrotron nano X-ray computed tomography and percolation theory, we quantify the evolution of pores in iron oxide pellets and demonstrate how nanoscale pore connectivity influences micro- and macroscale flow properties such as permeability, diffusivity, and tortuosity. Our modeling framework connects disparate scales and offers opportunities to accelerate HyDR.

hydrogen↗

A dehydrated, aseptically-processed human amnion/chorion allograft accelerates healing in a delayed murine excisional wound model

Since chronic, non-healing wounds represent an increasing source of economic and temporal burden for patients who suffer from them and healthcare professionals that treat them, therapeutic modalities that promote closure of delayed and non-healing wounds are of utmost importance. Recent clinical results of allografts derived from amnion and chorion placental layers encourage further investigation of the mechanisms underlying clinical efficacy of these products for treatment of wounds. Here, we utilized a diabetic murine splinted excisional wound model to investigate the effects of a dehydrated human amnion/chorion-derived allograft (dHACA) on delayed wound healing, as well as the effects of dehydrated allograft derived solely from amnion tissue of the same donor. We examined wound healing by histological endpoint analysis, and we assessed other parameters relevant to functional wound healing in the wound bed including angiogenesis, macrophage phenotypes, proliferative activity, and gene expression. Herein we demonstrate that application of dHACA to a murine diabetic model of delayed wound progression results in better macroscale wound resolution outcomes, including rate of closure, compared to unaided wound progression, while dehydrated human amnion allograft (dHAA) fails to improve outcomes. Improved gross wound resolution observed with dHACA was accompanied by increased granulation tissue formation, proliferation and vascular ingrowth observed in the wound bed, early macrophage polarization towards anti-inflammatory phenotypes, and downregulation of pro-fibrotic gene expression. Overall, our data suggest that improvements in the rates of delayed wound closure observed from combined amnion/chorion allografts are associated with modulation of critical cellular and tissue processes commonly found to be dysregulated in delayed healing wounds, including proliferation, vascularization, inflammation, and re-epithelialization.

60 APPLIED LIFE SCIENCES↗

A seamless multiscale operator neural network for inferring bubble dynamics

Modelling multiscale systems from nanoscale to macroscale requires the use of atomistic and continuum methods and, correspondingly, different computer codes. Here, we develop a seamless method based on DeepONet, which is a composite deep neural network (a branch and a trunk network) for regressing operators. In particular, we consider bubble growth dynamics, and we model tiny bubbles of initial size from 100 nm to 10 $\mathrm {\mu }\textrm {m}$ , modelled by the Rayleigh–Plesset equation in the continuum regime above 1 $\mathrm {\mu }\textrm {m}$ and the dissipative particle dynamics method for bubbles below 1 $\mathrm {\mu }\textrm {m}$ in the atomistic regime. After an offline training based on data from both regimes, DeepONet can make accurate predictions of bubble growth on-the-fly (within a fraction of a second) across four orders of magnitude difference in spatial scales and two orders of magnitude in temporal scales. The framework of DeepONet is general and can be used for unifying physical models of different scales in diverse multiscale applications.

Mechanics↗

A point process model for generating biofilms with realistic microstructure and rheology

Biofilms are communities of bacteria that exhibit a multitude of multiscale biomechanical behaviours. Recent experimental advances have led to characterisations of these behaviours in terms of measurements of the viscoelastic moduli of biofilms grown in bioreactors and the fracture and fragmentation properties of biofilms. These properties are macroscale features of biofilms; however, a previous work by our group has shown that heterogeneous microscale features are critical in predicting biofilm rheology. In this paper, we use tools from statistical physics to develop a generative statistical model of the positions of bacteria in biofilms. Specifically, the model is a type of pairwise interaction model (PIM). We show through simulation that the macroscopic mechanical properties of biofilms depend on the choice of microscale spatial model. A key finding is that uniform and non-uniform sets of points lead to differing mechanical properties. This distinction appears not to have been previously considered in mathematical biofilm literature. We also found that realisations of a biologically informed PIM have realistic in silico mechanical properties, and have statistical properties that closely match experimental data. We also note that a Poisson spatial point process of suitable number density also yields realistic mechanical properties, but that the spatial distribution of points does not reflect those occurring in our experimentally observed biofilm.

Mathematics↗

Programming Amphiphilic Peptoid Oligomers for Hierarchical Assembly and Inorganic Crystallization

Natural organisms make a wide variety of exquisitely complex, nano-, micro-, and macroscale structured materials in an energy-efficient and highly reproducible manner. During these processes, the information-carrying biomolecules (e.g., proteins, peptides, and carbohydrates) enable (1) hierarchical organization to assemble scaffold materials and execute high-level functions and (2) exquisite control over inorganic materials synthesis, generating biominerals whose properties are optimized for their functions. Inspired by nature, significant efforts have been devoted to developing functional materials that can rival those natural molecules by mimicking in vivo functions using engineered proteins, peptides, DNAs, sequence-defined synthetic molecules (e.g., peptoids), and other biomimetic polymers. Among them, peptoids, a new type of synthetic mimetics of peptides and proteins, have received particular attention because they combine the merits of both synthetic polymers (e.g., high chemical stability and efficient synthesis) and biomolecules (e.g., sequence programmability and biocompatibility). The lack of both chirality and hydrogen bonds in their backbone results in a highly designable peptoid-based system with reduced structural complexity and side chain-chemistry-dominated properties. Here in this Account, we present our recent efforts in this field by programming amphiphilic peptoid sequences for (1) the controlled self-assembly into different hierarchically structured nanomaterials with favorable properties and (2) manipulating inorganic (nano)crystal nucleation, growth, and assembly into superstructures. First, we designed a series of amphiphilic peptoids with controlled side chain chemistries that self-assembled into 1D highly stiff and dynamic nanotubes, 2D membrane-mimetic nanosheets, hexagonally patterned nanoribbons, and 3D nanoflowers. These crystalline nanostructures exhibited sequence-dependent properties and showed promise for different applications. The corresponding peptoid self-assembly pathways and mechanisms were also investigated by leveraging in situ atomic force microscopy studies and molecular dynamics simulations, which showed precise sequence dependency. Second, inspired by peptide- and protein-controlled formation of hierarchical inorganic nanostructures in nature, we developed peptoid-based biomimetic approaches for controlled synthesis of inorganic materials (e.g., noble metals and calcite), in which we took advantage of the substantial side chain chemistry of peptoids and investigated the relationship between the peptoid sequences and the morphology and growth kinetics of inorganic materials. For example, to overcome the challenges (e.g., complexity of protein- and peptide-folding, poor thermal and chemical stabilities) facing the area of protein- and peptide-controlled synthesis of inorganic materials, we recently reported the design of sequence-defined peptoids for controlled synthesis of highly branched plasmonic gold particles. Moreover, we developed a rule of thumb for designing peptoids that predictively enabled the morphological evolution from spherical to coral-shaped gold nanoparticles (NPs). With this Account, we hope to stimulate the research interest of chemists and materials scientists and promote the predictive synthesis of functional and robust materials through the design of sequence-defined synthetic molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Review of the U.S. Department of Energy's "Deep Dive" Effort to Understand Voltage Fade in Li- and Mn-rich Cathodes

With roughly two-thirds of daily oil consumption in the United States allotted for transportation, the possibility of efficient and affordable electric vehicles suggests a way to substantially alleviate the Country’s dependence on oil and mitigate the rise of greenhouse gases. Although commercialized Li-ion batteries do not currently meet the stringent demands of a would-be, economically competitive, electrified vehicle fleet, significant efforts are being focused on promising new materials for the next generation of Li-ion batteries. The leading class of materials most suitable for the challenge is the Li- and manganese-rich class of oxides. Denoted as LMR-NMC (Li-manganese-rich, nickel, manganese, cobalt), these materials could significantly improve energy densities, cost, and safety, relative to state-of-the-art Ni- and Co-rich Li-ion cells, if successfully developed.1 The success or failure of such a development relies heavily on understanding two defining characteristics of LMR-NMC cathodes. The first is a mechanism whereby the average voltage of cells continuously decreases with each successive charge and discharge cycle. This phenomenon, known as voltage fade, decreases the energy output of cells to unacceptable levels too early in cycling. The second characteristic is a pronounced hysteresis, or voltage difference, between charge and discharge cycles. The hysteresis represents not only an energy inefficiency (i.e., energy in vs energy out) but may also complicate the state of charge/depth of discharge management of larger systems, especially when accompanied by voltage fade. n 2012, the United States Department of Energy’s Office of Vehicle Technologies, well aware of the inherent potential of LMR-NMC materials for improving the energy density of automotive energy storage systems, tasked a team of scientists across the National Laboratory Complex to investigate the phenomenon of voltage fade. Unique studies using synchrotron X-ray absorption (XAS) and high-resolution diffraction (HR-XRD) were coupled with nuclear magnetic resonance spectroscopy (NMR), neutron diffraction, high-resolution transmission electron microscopy (HR-TEM), first-principles calculations, molecular dynamics simulations, and detailed electrochemical analyses. These studies demonstrated for the first time the atomic-scale, structure–property relationships that exist between nanoscale inhomogeneities and defects, and the macroscale, electrochemical performance of these layered oxides. These inhomogeneities and defects have been directly correlated with voltage fade and hysteresis, and a model describing these mechanisms has been proposed. This Account gives a brief summary of the findings of this recently concluded, approximately three-year investigation. Lastly, the interested reader is directed to the extensive body of work cited in the given references for a more comprehensive review of the subject.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Hierarchical Inorganic Assemblies for Artificial Photosynthesis

Artificial photosynthesis is an attractive approach for renewable fuel generation because it offers the prospect of a technology suitable for deployment on highly abundant, non-arable land. Recent leaps forward in the development of efficient and durable light absorbers and catalysts for oxygen evolution and the growing attention to catalysts for carbon dioxide activation brings into focus the tasks of hierarchically integrating the components into assemblies for closing of the photosynthetic cycle. A particular challenge is the efficient coupling of the multi-electron processes of CO 2 reduction and H 2 O oxidation. Among the most important requirements for a complete integrated system are catalytic rates that match the solar flux, efficient charge transport between the various components, and scalability of the photosynthetic assembly on the unprecedented scale of terawatts in order to have impact on fuel consumption. To address these challenges, we have developed in this paper a heterogeneous inorganic materials approach with molecularly precise control of light absorption and charge transport pathways. Oxo-bridged heterobinuclear units with metal-to-metal charge-transfer transitions absorbing deep in the visible act as single photon, single charge transfer pumps for driving multi-electron catalysts. A photodeposition method has been introduced for the spatially directed assembly of nanoparticle catalysts for selective coupling to the donor or acceptor metal of the light absorber. For CO 2 reduction, a Cu oxide cluster is coupled to the Zr center of a ZrOCo light absorber, while coupling of an Ir nanoparticle catalyst for water oxidation to the Co donor affords closing of the photosynthetic cycle of CO 2 conversion by H 2 O to CO and O 2 . Optical, vibrational, and X-ray spectroscopy provide detailed structural knowledge of the polynuclear assemblies. Time resolved visible and rapid-scan FT-IR studies reveal charge transfer mechanisms and transient surface intermediates under photocatalytic conditions for guiding performance improvements. Separation of the water oxidation and carbon dioxide reduction half reactions by a membrane is essential for efficient photoreduction of CO 2 by H 2 O to liquid fuel products. A concept of a macroscale artificial photosystem consisting of arrays of Co oxide–silica core–shell nanotubes is introduced in which each tube operates as a complete, independent photosynthetic unit with built-in membrane separation. The ultrathin amorphous silica shell with embedded molecular wires functions as a proton conducting, molecule impermeable membrane. Photoelectrochemical and transient optical measurements confirm tight control of charge transport through the membrane by the orbital energetics of the wire molecules. Finally, hierarchical arrangement of the components is accomplished by a combination of photodeposition, controlled anchoring, and atomic layer deposition methods.

36 MATERIALS SCIENCE↗

Nanoscale Protection Layers To Mitigate Degradation in High-Energy Electrochemical Energy Storage Systems

In the pursuit of energy storage devices with higher energy and power, new ion storage materials and high-voltage battery chemistries are of paramount importance. Yet, they invite—and often enhance—degradation mechanisms, which are reflected in capacity loss with charge/discharge cycling and sometimes in safety problems. Degradation mechanisms are often driven by fundamentals such as chemical and electrochemical reactions at electrode–electrolyte interfaces, volume expansion and stress associated with ion insertion and extraction, and profound inhomogeneity of electrochemical behavior. Although it is important to identify and understand these mechanisms at some reasonable level, it is even more critical to design strategies to mitigate these degradation pathways and to develop means to implement and validate the strategies. A growing set of research highlights the mitigation benefits achievable by forming thin protection layers (PLs) intentionally created as artificial interphase regions at the electrode–electrolyte interface. These advances highlight a promising—perhaps even generic—pathway for enabling higher-energy and higher-voltage battery configurations. In this Account, we summarize examples of such PLs that serve as mitigation strategies to avoid degradation in lithium metal anodes, conversion-type electrode materials, and alloy-type electrodes. Examples are chosen from a larger body of electrochemical degradation research carried out in Nanostructures for Electrical Energy Storage (NEES), our DOE Energy Frontier Research Center. Overall, we argue on the basis of experimental and theoretical evidence that PLs effectively stabilize the electrochemical interfaces to prevent parasitic chemical and electrochemical reactions and mitigate the structural, mechanical, and compositional degradation of the electrode materials at the electrode–electrolyte interfaces. The evidenced improvement in performance metrics is accomplished by (1) establishing a homogeneous interface for ion insertion and extraction, (2) providing mechanical constraints to maintain structural integrity and robust electronic and ionic conduction pathways, and (3) introducing spatial confinements on the electrode material matrix to alter the phase transformation (delaying the occurrence of the conversion reaction) upon Li insertion, which results in superior electrode performance, excellent capacity retention, and improved reversibility. Taken together, these examples portray a valuable role for thin protection layers synthesized over electrode surfaces, both for their benefit to cycle stability and for revealing insights into degradation and mitigation mechanisms. Furthermore, they underscore the impact of complex electrochemical behavior at nanoscale materials and nanostructure interfaces in modulating the behavior of energy storage devices at the mesoscale and macroscale.

25 ENERGY STORAGE↗

High Resolution Multimodal Chemical Imaging Platform for Organics and Inorganics

Chemical analysis at the nanoscale is critical to advance our understanding of materials and systems from medicine and biology to material science and computing. Macroscale-observed phenomena in these systems are in the large part driven by processes that take place at the nanoscale and are highly heterogeneous. Therefore, there is a clear need to develop a new technology that enables correlative imaging of material functionalities with nanoscale spatial and chemical resolutions that will enable us to untangle the structure–function relationship of functional materials. As such, here, we report on the analytical figures of merit of the newly developed correlative chemical imaging technique of helium ion microscopy coupled with secondary ion mass spectrometry (HIM-SIMS) that enables multimodal topographical/chemical imaging of organic and inorganic materials at the nanoscale. In HIM-SIMS, a focused ion beam acts as a sputtering and ionization source for chemical analysis along with simultaneous high-resolution surface imaging, providing an unprecedented level of spatial resolution for gathering chemical information on organic and inorganic materials. In this work, we demonstrate HIM-SIMS as a platform for a next-generation tool for an in situ material design and analysis capable of down to 8 nm spatial resolution chemical imaging, layered metal structure imaging in depth profiling, single graphene layer detection, and spectral analysis of metals, metal oxides, and polymers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

In Situ Evaluation of Calcium Phosphate Nucleation Kinetics and Pathways during Intra- and Extrafibrillar Mineralization of Collagen Matrices

Calcium phosphate (CaP) nanocrystals nucleate and grow in intrafibrillar and/or extrafibrillar spaces of collagen fibrils during the mineralization of bones and teeth. Little is known about the early stages of CaP nucleation and distribution in fibrillar matrices, despite their significant influence on the physical and chemical structures of tissue-level constructs. Using in situ small angle X-ray scattering (SAXS), we examined the nucleation and growth of CaP within collagen matrices and elucidated how a nucleation inhibitor, polyaspartic acid (pAsp), governs mineralization kinetics and pathways at multiple length scales. In situ SAXS analysis clearly revealed that nucleation sites, kinetically-controlled by the nucleation inhibitor, determined the pathways of CaP morphological transformation. Mineralization with pAsp led to intrafibrillar CaP plates with a spatial distribution gradient through the depth of the matrix. Mineralization without pAsp led initially to spherical aggregates of CaP in the entire extrafibrillar spaces. With time, the spherical aggregates transformed into plates at the outermost surface of the collagen matrix, preventing intrafibrillar mineralization inside. The results illuminate mineral nucleation kinetics and real-time nanoparticle distributions within organic matrices in solutions containing body fluid components. Because the macroscale mechanical properties of collagen matrices depend on their mineral content, phase, and arrangement at the nanoscale, this study contributes to better design and fabrication of biomaterials for regenerative medicine.

Kim, Doyoon↗