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At least 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Dynamic Succession of Groundwater Functional Microbial Communities in Response to Emulsified Vegetable Oil Amendment during Sustained In Situ U(VI) Reduction

A pilot-scale field experiment demonstrated that a one-time amendment of emulsified vegetable oil (EVO) reduced groundwater U(VI) concentrations for 1 year in a fast-flowing aquifer. However, little is known about how EVO amendment stimulates the functional gene composition, structure, and dynamics of groundwater microbial communities toward prolonged U(VI) reduction. In this paper, we hypothesized that EVO amendment would shift the functional gene composition and structure of groundwater microbial communities and stimulate key functional genes/groups involved in EVO biodegradation and reduction of electron acceptors in the aquifer. To test these hypotheses, groundwater microbial communities after EVO amendment were analyzed using a comprehensive functional gene microarray. Our results showed that EVO amendment stimulated sequential shifts in the functional composition and structure of groundwater microbial communities. Particularly, the relative abundance of key functional genes/groups involved in EVO biodegradation and the reduction of NO 3 - , Mn(IV), Fe(III), U(VI), and SO 4 2- significantly increased, especially during the active U(VI) reduction period. The relative abundance for some of these key functional genes/groups remained elevated over 9 months. Montel tests suggested that the dynamics in the abundance, composition, and structure of these key functional genes/groups were significantly correlated with groundwater concentrations of acetate, NO 3 - , Mn(II), Fe(II), U(VI), and SO 4 2- . Our results suggest that EVO amendment stimulated dynamic succession of key functional microbial communities. Finally, this study improves our understanding of the composition, structure, and function changes needed for groundwater microbial communities to sustain a long-term U(VI) reduction.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2012

Text Mining Improves Prediction of Protein Functional Sites

We present an approach that integrates protein structure analysis and text mining for protein functional site prediction, called LEAP-FS (Literature Enhanced Automated Prediction of Functional Sites). The structure analysis was carried out using Dynamics Perturbation Analysis (DPA), which predicts functional sites at control points where interactions greatly perturb protein vibrations. The text mining extracts mentions of residues in the literature, and predicts that residues mentioned are functionally important. We assessed the significance of each of these methods by analyzing their performance in finding known functional sites (specifically, small-molecule binding sites and catalytic sites) in about 100,000 publicly available protein structures. The DPA predictions recapitulated many of the functional site annotations and preferentially recovered binding sites annotated as biologically relevant vs. those annotated as potentially spurious. The text-based predictions were also substantially supported by the functional site annotations: compared to other residues, residues mentioned in text were roughly six times more likely to be found in a functional site. The overlap of predictions with annotations improved when the text-based and structure-based methods agreed. Our analysis also yielded new high-quality predictions of many functional site residues that were not catalogued in the curated data sources we inspected. We conclude that both DPA and text mining independently provide valuable high-throughput protein functional site predictions, and that integrating the two methods using LEAP-FS further improves the quality of these predictions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Functional Gene Diversity and Metabolic Potential of the Microbial Community in an Estuary-Shelf Environment

Microbes play crucial roles in various biogeochemical processes in the ocean, including carbon (C), nitrogen (N), and phosphorus (P) cycling. Functional gene diversity and the structure of the microbial community determines its metabolic potential and therefore its ecological function in the marine ecosystem. However, little is known about the functional gene composition and metabolic potential of bacterioplankton in estuary areas. The East China Sea (ECS) is a dynamic marginal ecosystem in the western Pacific Ocean that is mainly affected by input from the Changjiang River and the Kuroshio Current. Here, using a high-throughput functional gene microarray (GeoChip), we analyzed the functional gene diversity, composition, structure, and metabolic potential of microbial assemblages in different ECS water masses. Four water masses determined by temperature and salinity relationship showed different patterns of functional gene diversity and composition. Generally, functional gene diversity [Shannon-Weaner's H and reciprocal of Simpson's 1/(1-D)] in the surface water masses was higher than that in the bottom water masses. The different presence and proportion of functional genes involved in C, N, and P cycling among the bacteria of the different water masses showed different metabolic preferences of the microbial populations in the ECS. Genes involved in starch metabolism ( amyA and nplT ) showed higher proportion in microbial communities of the surface water masses than of the bottom water masses. In contrast, a higher proportion of genes involved in chitin degradation was observed in microorganisms of the bottom water masses. Moreover, we found a higher proportion of nitrogen fixation ( nifH ), transformation of hydroxylamine to nitrite ( hao ) and ammonification ( gdh ) genes in the microbial communities of the bottom water masses compared with those of the surface water masses. The spatial variation of microbial functional genes was significantly correlated with salinity, temperature, and chlorophyll based on canonical correspondence analysis, suggesting a significant influence of hydrologic conditions on water microbial communities. Our data provide new insights into better understanding of the functional potential of microbial communities in the complex estuarine-coastal environmental gradient of the ECS.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1983

Supplemental basis functions for the second transition row elements

It is noted that for molecular calculations, the basis sets presented by Huzinaga (1977) need to be augmented by (1) 5p functions to describe the 5s - 5p near degeneracy; (2) a diffuse 4d function to provide for a balanced description of the 5s2 4dn, 5s1 4d(n+1), and 4d(n+2) states of the atom; and (3) a set of 4f functions to correlate the 4d functions. Here, the diffuse 4d function is similar in function to the diffuse 3d function for the first transition row elements recommended by Hay (1977). A table is included giving the optimized values for the diffuse 4d, the 5p, and 4f (STO exponent) functions. The diffuse 4d function and the 5p functions are optimized at the SCF level on the basis of the 5s1 4d(n+1) state (except for Pd, which is optimized for the 4d10 state) and the 5s1 5p1 4dn state, respectively. The table also gives the energies and the atomic symmetries for each of the SCF calculations.

Walch, S. P.↗
NASA NTRS1994

Introduction to Generalized Functions with Applications in Aerodynamics and Aeroacoustics

Generalized functions have many applications in science and engineering. One useful aspect is that discontinuous functions can be handled as easily as continuous or differentiable functions and provide a powerful tool in formulating and solving many problems of aerodynamics and acoustics. Furthermore, generalized function theory elucidates and unifies many ad hoc mathematical approaches used by engineers and scientists. We define generalized functions as continuous linear functionals on the space of infinitely differentiable functions with compact support, then introduce the concept of generalized differentiation. Generalized differentiation is the most important concept in generalized function theory and the applications we present utilize mainly this concept. First, some results of classical analysis, are derived with the generalized function theory. Other applications of the generalized function theory in aerodynamics discussed here are the derivations of general transport theorems for deriving governing equations of fluid mechanics, the interpretation of the finite part of divergent integrals, the derivation of the Oswatitsch integral equation of transonic flow, and the analysis of velocity field discontinuities as sources of vorticity. Applications in aeroacoustics include the derivation of the Kirchhoff formula for moving surfaces, the noise from moving surfaces, and shock noise source strength based on the Ffowcs Williams-Hawkings equation.

Farassat, F.↗
NASA NTRS1958

Elliptic Functions and Integrals with Real Modulus in Fluid Mechanics

Advantage of the elliptic functions and of the more general functions of Schwarz for fluid mechanics. Flows outside and inside polygons. Application to the calculation of an elbow diffuser for a wind tunnel. Properties of the elliptic integrals of the first kind and of the elliptic functions. Properties of the theta functions and decomposition of the elliptic functions into products of theta functions. Properties of the zeta functions. Decomposition of the elliptic functions into sums of zeta functions and calculations of the elliptic integrals. Applications to the calculation of wing profiles, of compressor profiles, and to the study of the vibrations of airplane wings and of compressor vanes. The manuscript of the present paper was checked by Mr. Eichelbrenner who corrected several imperfections and suggested numerous improvements to make reading of the paper easier. However, the limited subject does not permit filling in more than an incomplete knowledge of the properties of analytic functions.

Legendre, Robert↗
NASA NTRS2011

Functional Task Test: 3. Skeletal Muscle Performance Adaptations to Space Flight

The functional task test is a multi-disciplinary study investigating how space-flight induced changes to physiological systems impacts functional task performance. Impairment of neuromuscular function would be expected to negatively affect functional performance of crewmembers following exposure to microgravity. This presentation reports the results for muscle performance testing in crewmembers. Functional task performance will be presented in the abstract "Functional Task Test 1: sensory motor adaptations associated with postflight alternations in astronaut functional task performance." METHODS: Muscle performance measures were obtained in crewmembers before and after short-duration space flight aboard the Space Shuttle and long-duration International Space Station (ISS) missions. The battery of muscle performance tests included leg press and bench press measures of isometric force, isotonic power and total work. Knee extension was used for the measurement of central activation and maximal isometric force. Upper and lower body force steadiness control were measured on the bench press and knee extension machine, respectively. Tests were implemented 60 and 30 days before launch, on landing day (Shuttle crew only), and 6, 10 and 30 days after landing. Seven Space Shuttle crew and four ISS crew have completed the muscle performance testing to date. RESULTS: Preliminary results for Space Shuttle crew reveal significant reductions in the leg press performance metrics of maximal isometric force, power and total work on R+0 (p<0.05). Bench press total work was also significantly impaired, although maximal isometric force and power were not significantly affected. No changes were noted for measurements of central activation or force steadiness. Results for ISS crew were not analyzed due to the current small sample size. DISCUSSION: Significant reductions in lower body muscle performance metrics were observed in returning Shuttle crew and these adaptations are likely contributors to impaired functional tasks that are ambulatory in nature (See abstract Functional Task Test: 1). Interestingly, no significant changes in central activation capacity were detected. Therefore, impairments in muscle function in response to short-duration space flight are likely myocellular rather than neuromotor in nature.

Ryder, Jeffrey W.↗
NASA NTRS2016

Lunar Phase Function at 1064 Nm from Lunar Orbiter Laser Altimeter Passive and Active Radiometry

We present initial calibration and results of passive radiometry collected by the Lunar Orbiter Laser Altimeter onboard the Lunar Reconnaissance Orbiter over the course of 12 months. After correcting for time- and temperature-dependent dark noise and detector responsivity variations, the LOLA passive radiometry measurements are brought onto the absolute radiance scale of the SELENE Spectral Profiler. The resulting photometric precision is estimated to be 5%. We leverage the unique ability of LOLA to measure normal albedo to explore the 1064 nm phase function's dependence on various geologic parameters. On a global scale, we find that iron abundance and optical maturity (quantified by FeO and OMAT) are the dominant controlling parameters. Titanium abundance (TiO2), surface roughness on decimeter to decameter scales, and soil thermo- physical properties have a smaller effect, but the latter two are correlated with OMAT, indicating that exposure age is the driving force behind their effects in a globally-averaged sense. The phase function also exhibits a dependence on surface slope at approximately 300 m baselines, possibly the result of mass wasting exposing immature material and/or less space weathering due to reduced sky visibility. Modeling the photometric function in the Hapke framework, we find that, relative to the highlands, the maria exhibit decreased backscattering, a smaller opposition effect (OE) width, and a smaller OE amplitude. Immature highlands regolith has a higher backscattering fraction and a larger OE width compared to mature highlands regolith. Within the maria, the backscattering fraction and OE width show little dependence on TiO2 and OMAT. Variations in the phase function shape at large phase angles are observed in and around the Copernican-aged Jackson crater, including its dark halo, a putative impact melt deposit. Finally, the phase function of the Reiner Gamma Formation behaves more optically immature than is typical for its composition and OMAT, suggesting the visible-to-near-infrared spectrum and phase function respond differently to the unusual regolith evolution and properties at this location. The phase difference map revealed additional geologically-influenced variations in the phase function's shape. In particular, variations were observed associated with the dark halo around Jackson crater, the impact ejecta of Copernicus and Giordano Bruno, and the Reiner Gamma Formation. For the latter, we 915 found that the phase function behaves more optically immature than the global phase function for its composition and OMAT, suggesting a difference in how the visible-to-near-IR spectrum and phase function respond to the unusual regolith evolution and properties at this location.

moon↗
NASA NTRS2015

Unsteady Solution of Non-Linear Differential Equations Using Walsh Function Series

Walsh functions form an orthonormal basis set consisting of square waves. The discontinuous nature of square waves make the system well suited for representing functions with discontinuities. The product of any two Walsh functions is another Walsh function - a feature that can radically change an algorithm for solving non-linear partial differential equations (PDEs). The solution algorithm of non-linear differential equations using Walsh function series is unique in that integrals and derivatives may be computed using simple matrix multiplication of series representations of functions. Solutions to PDEs are derived as functions of wave component amplitude. Three sample problems are presented to illustrate the Walsh function series approach to solving unsteady PDEs. These include an advection equation, a Burgers equation, and a Riemann problem. The sample problems demonstrate the use of the Walsh function solution algorithms, exploiting Fast Walsh Transforms in multi-dimensions (O(Nlog(N))). Details of a Fast Walsh Reciprocal, defined here for the first time, enable inversion of aWalsh Symmetric Matrix in O(Nlog(N)) operations. Walsh functions have been derived using a fractal recursion algorithm and these fractal patterns are observed in the progression of pairs of wave number amplitudes in the solutions. These patterns are most easily observed in a remapping defined as a fractal fingerprint (FFP). A prolongation of existing solutions to the next highest order exploits these patterns. The algorithms presented here are considered a work in progress that provide new alternatives and new insights into the solution of non-linear PDEs.

Gnoffo, Peter A.↗
NASA NTRS2017

Methods of Constructing a Blended Performance Function Suitable for Formation Flight

This paper presents two methods for constructing an approximate performance function of a desired parameter using correlated parameters. The methods are useful when real-time measurements of a desired performance function are not available to applications such as extremum-seeking control systems. The first method approximates an a priori measured or estimated desired performance function by combining real-time measurements of readily available correlated parameters. The parameters are combined using a weighting vector determined from a minimum-squares optimization to form a blended performance function. The blended performance function better matches the desired performance function mini- mum than single-measurement performance functions. The second method expands upon the first by replacing the a priori data with near-real-time measurements of the desired performance function. The resulting blended performance function weighting vector is up- dated when measurements of the desired performance function are available. Both methods are applied to data collected during formation- flight-for-drag-reduction flight experiments.

control systems↗
NASA NTRS2021

Seawater Debye Model Function at L-Band and Its Impact on Salinity Retrieval From Aquarius Satellite Data

A model function of seawater, which specifies the dielectric constant of seawater as a function of salinity, temperature, and frequency, is important for the retrieval of sea surface salinity using satellite data. In 2017, a model function has been developed based on measurement data at 1.4134 GHz using a third-order polynomial expression in salinity ( S ) and temperature ( T ). Although the model showed improvements in salinity retrieval, it had an inconsistent behavior between partitioned salinities. To improve the stability of the model, new dielectric measurements of seawater have been made recently over a broad range of salinities and temperatures to expand the data set used for developing the model function. The structure of the model function has been changed from a polynomial expansion in S and T to a physics-based model consisting of a Debye molecular resonance term plus a conductivity term. Each unknown parameter is expressed in S and T based on the expanded measurement data set. Physical arguments have been used to limit the number of unknown coefficients in these expressions to improve the stability of the model function. The new model function has been employed in the retrieval algorithm of the Aquarius satellite mission to obtain a global salinity map. The retrieved salinity using a different model function is compared with in situ data collected by Argo floats to evaluate the impact and the performance of model functions. The results indicate that the new model function has significant improvements in salinity retrieval compared with other existing models.

Seawater↗
DOE OSTI2011

Grounding annotations in published literature with an emphasis on the functional roles used in metabolic models

Accurate genome annotations in databases are a critical resource available to the scientific community for analysis and research. Inaccurate and inconsistent annotations exist as a result of errors generated from mass automated annotation, and currently act as a barrier to the application of bioinformatics. The purpose of this effort was to improve the SEED by improving the connection of functional roles to literature references. Direct literature references (DLits), found through searches of PubMed and other online databases such as SwissProt, were attached to protein sequences within the PubSEED to provide literature support for the roughly 2,500 distinct functional roles used to construct metabolic models within the Model SEED. Only DLits in which a researcher asserted the function of a protein were attached to sequences. Starting from a list of 1,072 functional roles that did not previously have DLit support, we were able to connect sequences to literature for 655 functional roles, at least 484 of which were in the original list of unsupported roles. When added to the existing set of sequences having DLits, the resulting set of DLit-sequence pairs (the foundation set) now connects approximately 4,300 DLits to approximately 5,600 distinct protein sequences obtained from approximately 16,000 genes (some of these genes have identical protein sequences). From the foundation set, we construct projection sets such that each set contains one member of the foundation set and projections of its functional role onto similar genes. The projection sets revealed 120 inconsistent annotations within the SEED. Two types of inconsistencies were corrected through manual annotation in the PubSEED: instances in which two identical protein sequences had been annotated with different functions, and instances when projected functions contradicted previous annotations. 26,785 changes to gene function assignment, 219 of which were to previously uncharacterized proteins, resulted in a more consistent and accurate set of input data from which to construct revised metabolic models within the Model SEED.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Basis convergence of range-separated density-functional theory

Range-separated density-functional theory (DFT) is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into long-range and short-range components and treating the long-range part by an explicit many-body wave-function method and the short-range part by a density-functional approximation. Among the advantages of using many-body methods for the long-range part of the electron-electron interaction is that they are much less sensitive to the one-electron atomic basis compared to the case of the standard Coulomb interaction. Here, we provide a detailed study of the basis convergence of range-separated density-functional theory. We study the convergence of the partial-wave expansion of the long-range wave function near the electron-electron coalescence. We show that the rate of convergence is exponential with respect to the maximal angular momentum L for the long-range wave function, whereas it is polynomial for the case of the Coulomb interaction. We also study the convergence of the long-range second-order Møller-Plesset correlation energy of four systems (He, Ne, N{sub 2}, and H{sub 2}O) with cardinal number X of the Dunning basis sets cc − p(C)V XZ and find that the error in the correlation energy is best fitted by an exponential in X. This leads us to propose a three-point complete-basis-set extrapolation scheme for range-separated density-functional theory based on an exponential formula.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Functional Redundancy in Soil Microbial Community Based on Metagenomics Across the Globe

Understanding the contribution of soil microbial communities to ecosystem processes is critical for predicting terrestrial ecosystem feedbacks under changing climate. Our current understanding lacks a consistent strategy to formulate the linkage between microbial systems and ecosystem processes due to the presumption of functional redundancy in soil microbes. Here we present a global soil microbial metagenomic analysis to generalize patterns of microbial taxonomic compositions and functional potentials across climate and geochemical gradient. Our analyses show that soil microbial taxonomic composition varies widely in response to climate and soil physicochemical gradients, while microbial functional attributes based on metagenomic gene abundances are redundant. Among 17 climate zones, microbial taxonomic compositions were more distinct than functional potentials, as climate and edaphic properties showed more significant influence on microbial taxonomic compositions than on functional potentials. Microbial taxonomies formed a larger and more complex co-occurrence network with more module structures than functional potentials. Functional network was strongly inter-connected among different categories, whereas taxonomic network was more positively interactive in the same taxonomic groups. This study provides strong evidence to support the hypothesis of functional redundancy in soil microbes, as microbial taxonomic compositions vary to a larger extent than functional potentials based on metagenomic gene abundances in terrestrial ecosystems across the globe.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

First-order exchange and self-energy corrections to static density correlation function of a spin-polarized two-dimensional quantum electron fluid

Static density-density correlation function has been calculated for a spin-polarized two-dimensional quantum electron fluid by including the first-order exchange and self-energy corrections to the random-phase approximation (RPA). This is achieved by determining these corrections to the RPA linear density-density response function, obtained by solving the equation of motion for the single-particle Green’s function. Resulting infinite hierarchy of equations (involving higher-order Green’s functions) is truncated by factorizing the two-particle Green’s function as a product of the single-particle Green’s function and one-particle distribution function. Numerical results of correlation function are compared directly against the quantum Monte Carlo simulation data due to Tanatar and Ceperley for different coupling parameter (r{sub s}) values. We find almost exact agreement for r{sub s}=1, with a noticeable improvement over the RPA. Its quality, however, deteriorates with increasing r{sub s}, but correction to RPA is quite significant.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Self‐Consistent Convolutional Density Functional Approximations: Application to Adsorption at Metal Surfaces

The exchange-correlation (XC) functional in density functional theory is used to approximate multi-electron interactions. A plethora of different functionals are available, but nearly all are based on the hierarchy of inputs commonly referred to as “Jacob's ladder.” This paper introduces an approach to construct XC functionals with inputs from convolutions of arbitrary kernels with the electron density, providing a route to move beyond Jacob's ladder. We derive the variational derivative of these functionals, showing consistency with the generalized gradient approximation (GGA), and provide equations for variational derivatives based on multipole features from convolutional kernels. A proof-of-concept functional, PBEq, which generalizes the PBEα framework with mathematical equation being a spatially-resolved function of the monopole of the electron density, is presented and implemented. It allows a single functional to use different GGAs at different spatial points in a system, while obeying PBE constraints. Analysis of the results underlines the importance of error cancellation and the XC potential in data-driven functional design. After testing on small molecules, bulk metals, and surface catalysts, the results indicate that this approach is a promising route to simultaneously optimize multiple properties of interest.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

The effect of functional unit and co-product handling methods on life cycle assessment of an algal biorefinery

Microalgae are a promising feedstock for sustainable fuel and nutritional products. To be economically viable, algal biorefineries will need to produce multiple products, such as nutraceuticals and animal feed, in addition to fuel. Life cycle assessment (LCA) has been applied widely to algal biorefineries, but results vary across studies. Here we address two methodological challenges that can lead to variability in LCAs of multi-product algal biorefineries: the choice of functional unit and the method used to handle co-products. LCA was conducted for an algal biorefinery that produces two representative products—fuel and animal feed—using three functional units: (1) 1 MJ fuel, (2) 1 kg animal feed, and (3) 1 ha of production area, coupled with the system expansion method. For the fuel-based functional unit, the system expansion method was compared to impact allocation based on mass, energy, and market value of the biorefinery products. The choice of functional unit affects the results for several environmental indicators. For ecosystem quality, the choice of functional unit can change the overall balance of environmental impacts from harmful to beneficial. The effect of functional unit on climate change depends on the boundary considered in the model—i.e., “well to gate” or “well to wheels”. When a fuel-based functional unit is used, the choice of co-product handling method (i.e., allocation versus the system expansion method) affects environmental impacts, such as ecosystem quality and climate change, differently. For LCAs that use a fuel-based functional unit to compare algal biofuel to other fuels, multiple co-product handling methods should be analyzed and presented to stakeholders. A land based functional unit coupled with the system expansion method can be used to improve LCAs that compare among multi-product algal biorefineries.

09 BIOMASS FUELS↗
DOE OSTI2023

Dependence of predicted bulk properties of hexagonal hydroxyapatite on exchange-correlation functional

Hydroxyapatite (HA) is the main component of human bones and teeth. HA has also been widely applied in various technological fields due to its unique properties. Reliable computational simulations for this critical material often require input parameters obtained from the first-principles density functional theory (DFT) calculations with appropriate exchange–correlation functionals. Previous DFT calculations are insufficient to verify the reliabilities of various functionals, particularly as they fail to assess predictions for multiple properties of the material. In this paper, we first select 18 different functionals to calculate geometric, elastic, electronic, and thermodynamic properties of hexagonal HA bulk crystal. We find that the results from optB86b-vdW and optB88-vdW functionals with dispersion corrections have the overall best agreement with available experimental data. Then, we choose optB88-vdW functional, as well as PBE functional without dispersion corrections as a comparison, to perform extensive first-principles DFT phonon calculations under the quasiharmonic approximation. Various thermodynamic properties (including phonon contributions to internal energy, entropy, and Helmholtz free energy) and thermal parameters (including thermal expansions of volume, thermal expansion coefficients, heat capacities, isothermal bulk moduli, etc.) versus temperature are consequently obtained. By comparing these quantities, we report that the results from optB88-vdW functional have significantly better agreement with available experimental data than those from PBE functional although the latter has been widely used in previous DFT calculations for HA-based material systems.

36 MATERIALS SCIENCE↗