Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “CALCIUM IONS”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Ca X ML: Chemistry‐informed machine learning explains mutual changes between protein conformations and calcium ions in calcium‐binding proteins using structural and topological features

Proteins' flexibility is a feature in communicating changes in cell signaling instigated by binding with secondary messengers, such as calcium ions, associated with the coordination of muscle contraction, neurotransmitter release, and gene expression. When binding with the disordered parts of a protein, calcium ions must balance their charge states with the shape of calcium-binding proteins and their versatile pool of partners depending on the circumstances they transmit. Accurately determining the ionic charges of those ions is essential for understanding their role in such processes. However, it is unclear whether the limited experimental data available can be effectively used to train models to accurately predict the charges of calcium-binding protein variants. Here, we developed a chemistry-informed, machine-learning algorithm that implements a game theoretic approach to explain the output of a machine-learning model without the prerequisite of an excessively large database for high-performance prediction of atomic charges. We used the ab initio electronic structure data representing calcium ions and the structures of the disordered segments of calcium-binding peptides with surrounding water molecules to train several explainable models. Network theory was used to extract the topological features of atomic interactions in the structurally complex data dictated by the coordination chemistry of a calcium ion, a potent indicator of its charge state in protein. Our design created a computational tool of Ca X ML, which provided a framework of explainable machine learning model to annotate ionic charges of calcium ions in calcium-binding proteins in response to the chemical changes in an environment. Our framework will provide new insights into protein design for engineering functionality based on the limited size of scientific data in a genome space.

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

Calcium-metal alloy anode materials for reversible calcium-ion batteries

Calcium ion batteries are provided. The calcium ion batteries include a cathode, an alloying anode composed of one or more intermetallic calcium compounds in electrical communication with the cathode; and an electrolyte disposed between the anode and the cathode. The intermetallic calcium compounds are intermetallic compounds of calcium and transition metals and metalloids.

Yao, Zhenpeng↗
DOE OSTI2021

Stability of Calcium Ion Battery Electrolytes: Predictions from Ab Initio Molecular Dynamics Simulations

Multivalent batteries, such as magnesium-ion, calcium-ion, and zinc-ion batteries, have attracted significant attention as next-generation electrochemical energy storage devices to complement conventional lithium-ion batteries (LIBs). Among them, calcium-ion batteries (CIBs) are the least explored due to the difficult reversible Ca deposition-dissolution. In this work, we examined the stability of four different Ca salts with weakly coordinating anions and three different solvents commonly employed in existing battery technologies to identify suitable candidates for CIBs. By employing Born-Oppenheimer molecular dynamics (BOMD) simulations on salt-Ca and solvent-Ca interfaces, we find that the tetraglyme solvent and carborane salt are promising candidates for CIBs. Due to the strong reducing nature of the calcium surface, the other salts and solvents readily decompose. Further, we explain the microscopic mechanisms of salt/solvent decomposition on the Ca surface using time-dependent projected density of states, time-dependent charge-transfer plots, and climbing-image nudged elastic band calculations. Collectively, this work presents the first mechanistic assessment of the dynamical stability of candidate salts and solvents on a Ca surface using BOMD simulations, and provides a predictive path toward designing stable electrolytes for CIBs.

Born-Oppenheimer molecular dynamics↗
DOE OSTI2018

Effect of calcium ions on the interactions between surfaces end-grafted with weak polyelectrolytes

We study the interactions between two planar surfaces end-tethered with poly(acrylic acid) polymers in electrolyte solutions containing calcium ions, using a molecular theory. We found that by adding divalent calcium ions to an aqueous solution of monovalent ions leads to a dramatic reduction in the size and range of effective interactions between the two polymer layers. This is caused by the formation of favorable calcium bridges, i.e., complexes of one calcium ion and two carboxylic acid monomers, that reduce the effective charge of the polymer layers and, at sufficient calcium ion concentrations, can cause the polymer layers to collapse. For calcium ion concentrations above approximately 1 mM, the repulsions between the opposing end-grafted surfaces disappear and attractions occur. These attractions are correlated with the occurrence of interlayer divalent calcium bridges and do not occur for poly(acrylic acid) layers in contact with reservoir solutions containing only monovalent ions. This result indicates the suitability of divalent calcium ions to control and change the interaction range and strength, which is a useful property that is desirable in the design of stimuli-responsive nanomaterials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Three-dimensional structure of recombinant carboxypeptidase T from Thermoactinomyces vulgaris without calcium ions

Crystals of recombinant carboxypeptidase T (CPT) from Thermoactinomyces vulgaris were grown in a capillary by the counterdiffusion method in the absence of calcium ions. The three-dimensional structure of CPT was solved at 1.69- Angstrom-Sign resolution using the X-ray diffraction data collected from the crystals of the enzyme on the SPring-8 synchrotron radiation facility and was then refined to Rfact = 16.903% and Rfree = 18.165%. The coordinates of the refined model were deposited in the Protein Data Bank (PDB ID: 3QNV). A comparison of this structure with the structure of wild-type CPT containing bound calcium ions, which was determined earlier, revealed a number of conformational changes both in the calcium-binding sites and the enzyme active site. Based on the results of this comparison, the possible factors responsible for the difference in the catalytic activity of the two forms of the enzyme are considered.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Calcium Ion Bridging of Aqueous Carboxylates onto Silica: Implications for Low-Salinity Waterflooding

Release of crude oil from reservoir rock by low-salinity waterflooding is thought to occur by decreasing the advancing crude oil/brine/rock water contact angle to depin three-phase contact lines (i.e., by increasing reservoir water wettability). Crude oil likely adheres locally to reservoir rock asperities by deposition of asphaltene agglomerates formed at the crude oil/brine interface, following collapse of protective water films. One mechanism proposed for asphaltene adhesion and subsequent release is ion bridging of asphaltenic carboxylate groups protruding through molecularly thin water layers to calcium-occupied rock surface exchange sites, the so-called multicomponent ion exchange mechanism. To our knowledge, however, no experimental evidence directly establishes divalent cation bridging of aqueous carboxylates to anionic mineral surfaces. Using a quartz crystal microbalance with dissipation, we measure adsorption of aqueous carboxylates (benzoate, pentanoate, and hexanoate) onto silica, with and without calcium ion present at near-neutral pH. We find little to no adsorption on a silica surface to within the detection limit of our measurement (±1 Hz, 0.18 mg/m 2 ). Modeling of the silica surface chemistry, using classical ion-complexing triple-layer formalism, reveals that less than 10% of surface-hydroxylated sites actually ionize at pH 7. Of these, not all bind calcium ions. Accordingly, the calcium ion surface density is insufficient to reverse the negative surface charge of silica or to promote significant ion bridging of aqueous carboxylates. In so far as aqueous-soluble carboxylic acids mimic those incorporated in crude oil asphaltenes, we conclude that calcium ion bridging alone does not adhere asphaltenes to silica surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Influence of calcium ion in concrete pore solution on the passivation of galvanized steel bars

The addition of supplementary cementitious materials may affect the Ca{sup 2+} concentration and pH value of the concrete pore solutions. This work studied the influence of the calcium ion on the passivation of the galvanized steel bars in simulated concrete pore solutions with relatively low pH value of 12.5 and 13.15. The results showed that continuous protective layers were formed on the galvanized coating in the solutions with saturated Ca(OH){sub 2} at pH 12.5 and solutions with either KOH or NaOH at pH 13.15. The passive film formed in the saturated Ca(OH){sub 2} solution showed better protective properties than those in other solutions. In the solutions with lower concentrations of Ca{sup 2+} at pH 12.5, there was no obvious reaction and no protective layer was formed on the surface.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Nanocapsules of unprecedented internal volume seamed by calcium ions

The inception of an unprecedented class of voluminous Platonic solids displaying hierarchical geometry based on pyrogallol[4]arene moieties seamed by divalent calcium ion is described. Single-crystal X-ray structural determination has established the highly conserved geometry of two original Ca 2+ -seamed nanocapsules to be essentially cubic in shape with C-ethylpyrogallol[4]arene units located along the twelve edges of the cube which are then bridged by metallic polyatomic cations ([Ca 4 Cl] 7+ or [Ca(HCO 2 )Na 4 ] 5+ ) at the six cube faces. The accessible volume of the nanocapsules is ca. 3500 Å 3 and 2500 Å 3 and is completely isolated from the exterior of the capsules. These remarkable nanocapsule discoveries cast a spotlight on a marginalized area of synthetic materials chemistry and encourage future exploration of diversiform supramolecular assemblies, networks, and capsules built on calcium, with clear benefits deriving from the intrinsic biocompatibility of calcium. Finally, a proof-of-concept is demonstrated for fluorescent reporter encapsulation and sustained release from the calcium-seamed nanocapsules, suggesting their potential as delivery vehicles for drugs, nutrients, preservatives, or antioxidants.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Effect of highly carboxylated colloidal polymers on cement hydration and interactions with calcium ions

Polymer latexes are often found to retard cement hydration. Interaction of polymer particles with Ca{sup 2+} in pore solution and adsorption of polymer on cement were proposed as possible mechanisms for the retardation effect. This paper aims at disclosing the retardation mechanism of colloidal polymers using a highly carboxylated polystyrene latex. Interaction between colloidal particles and Ca{sup 2+} was studied by post-treatment of the latex with Ca(NO{sub 3}){sub 2}. Techniques including calorimetry, adsorption test, ICP-OES, SEM, are involved to investigate effects of the post-treated latexes on hydrations of cement and C{sub 3}S. It is found that enrichment of Ca{sup 2+} on surface of colloidal particles doesn't contribute to the retardation effect of polymer on cement hydration. Furthermore, the acceleration effect of the two-step treated latex using Ca(NO{sub 3}){sub 2} and Na{sub 2}SiO{sub 3} suggests that nucleation inhibition of the adsorbed polymer layer on cement surface is the more conceivable mechanism responsible for the retardation effect of the highly carboxylated latex.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Microelectrode Arrays Measure Blocking of Voltage-Gated Calcium Ion Channels on Supported Lipid Bilayers Derived from Primary Neurons

Drug studies targeting neuronal ion channels are crucial to understand neuronal function and develop therapies for neurological diseases. The traditional method to study neuronal ion-channel activities heavily relies on the whole-cell patch clamp as the industry standard. However, this technique is both technically challenging and labour-intensive, while involving the complexity of keeping cells alive with low throughput. Therefore, the shortcomings are limiting the efficiency of ion-channel-related neuroscience research and drug testing. Here, this work reports a new system of integrating neuron membranes with organic microelectrode arrays (OMEAs) for ion-channel-related drug studies. This work demonstrates that the supported lipid bilayers (SLBs) derived from both neuron-like (neuroblastoma) cells and primary neurons are integrated with OMEAs for the first time. The increased expression of voltage-gated calcium (CaV) ion channels on differentiated SH-SY5Y SLBs compared to non-differentiated ones is sensed electrically. Also, dose-response of the CaV ion-channel blocking effect on primary cortical neuronal SLBs from rats is monitored. The dose range causing ion channel blocking is comparable to literature. This system overcomes the major challenges from traditional methods (e.g., patch clamp) and showcases an easy-to-test, rapid, ultra-sensitive, cell-free, and high-throughput platform to monitor dose-dependent ion-channel blocking effects on native neuronal membranes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

UCP3 is associated with Hax-1 in mitochondria in the presence of calcium ion

Uncoupling protein 3 (UCP3) is known to regulate energy dissipation, proton leakage, fatty acid oxidation, and oxidative stress. To identify the putative protein regulators of UCP3, we performed yeast two-hybrid screens. Here we report that UCP3 interacted with HS-1 associated protein X-1 (Hax-1), an anti-apoptotic protein that was localized in the mitochondria, and is involved in cellular responses to Ca{sup 2+}. The hydrophilic sequences within loop 2, and the matrix-localized hydrophilic domain of mouse UCP3, were necessary for binding to Hax-1 at the C-terminal domain, adjacent to the mitochondrial inner membrane. Interestingly, interaction of these proteins occurred in a calcium-dependent manner. Moreover, the NMR spectrum of the C-terminal domain of Hax-1 was dramatically changed by removal of Ca{sup 2+}, suggesting that the C-terminal domain of Hax-1 underwent a Ca{sup 2+}-induced conformational change. In the Ca{sup 2+}-free state, the C-terminal Hax-1 tended to unfold, suggesting that Ca{sup 2+} binding may induce protein folding of the Hax-1 C-terminus. These results suggested that the UCP3-Hax-1 complex may regulate mitochondrial functional changes caused by mitochondrial Ca{sup 2+}. - Highlights: • UCP3 interacts with Hax-1. • The interaction of UCP3 and Hax-1 occurs in a calcium-dependent manner. • The C-terminal domain of Hax-1 undergoes a calcium-induced conformational change.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Green leaf volatile-burst in Arabidopsis is governed by galactolipid oxygenation by a lipoxygenase that is under control of calcium ion

Plants form green leaf volatiles (GLVs) almost instantly after tissue disruption caused by damages, such as herbivore damage. This rapid formation of GLVs, namely GLV-burst, is an essential factor for the plants’ GLV-dependent direct and indirect defenses. However, mechanism of GLV-burst remains unknown. We observed that the formation of monogalactosyldiacylglycerol hydroperoxides (MGDG-OOHs) by Arabidopsis lipoxygenase 2 (AtLOX2) governs GLV-burst in Arabidopsis. Addition of a Ca{sup 2+} selective chelating reagent, BAPTA, during tissue disruption effectively suppressed the formation of MGDG-OOHs as well as GLV-burst. This suppression was relieved by the addition of Ca{sup 2+}. Therefore, we propose that Ca{sup 2+}-dependent activation of AtLOX2 facilitates GLV-burst formation as observed in leukotriene formation, which is regulated by Ca{sup 2+}-dependent activation of LOXs in animal cells.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Solid-State Calcium-Ion Diffusion in Ca 1.5 Ba 0.5 Si 5 O 3 N 6

Rechargeable batteries based on multivalent working ions are promising candidates for next-generation high-energy-density batteries. Development of these technologies, however, is largely limited by the low diffusion rate of multivalent ions in solid-state materials, thereby necessitating a better understanding of the design principles that control multivalent-ion mobility. We report Ca 1.5 Ba 0.5 Si 5 O 3 N 6 as a potential calcium solid-state conductor and investigate its Ca migration mechanism by means of ab initio computations and neutron diffraction. This compound contains partially occupied Ca sites in close proximity to each other, providing a unique mechanism for Ca migration. Nuclear density maps obtained with the maximum entropy method from neutron powder diffraction data provide strong evidence for low-energy percolating one-dimensional pathways for Ca-ion migration. Ab initio molecular dynamics simulations further support a low Ca-ion migration barrier of ~400 meV when Ca vacancies are present and reveal a unique "vacancy-adjacent"concerted ion migration mechanism. This work provides a new understanding of solid-state Ca-ion diffusion and insights into the future design of novel cation configurations that utilize the interactions between mobile ions to enable fast multivalent-ion conduction in solid-state materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Calcium and lithium ion production for laser ion source

Calcium and lithium ion beams are required by NASA Space Radiation Laboratory at Brookhaven National Laboratory to simulate the effects of cosmic radiation. To identify the difficulties in providing such highly reactive materials as laser targets, both species were experimentally tested. Plate shaped lithium and calcium targets were fabricated to create ablation plasmas with a 6 ns 1064 nm neodymium-doped yttrium aluminum garnet laser. We found significant oxygen contamination in both the Ca and Li high charge state beams due to the rapid oxidation of the surfaces. A large spot size, low power density laser was used to create low charge state beams without scanning the targets. The low charge state Ca beam did not have any apparent oxygen contamination, showing the potential to clean the target entirely of oxide with a low power beam once in the chamber. The Li target was clearly still oxidizing in the chamber after each low power shot. To measure the rate of oxidation, we shot the low power laser at the target repeatedly at 10 s, 30 s, 60 s, and 120 s interval lengths, showing a linear relation between the interval time and the amount of oxygen in the beam.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2012

The effects of aqueous bicarbonate and calcium ions on uranium biosorption by Arthrobacter G975 strain

Uranium(VI) biosorptionwas investigated using carbonate-free and carbonate amended synthetic groundwater (SGW) under conditions relevant to Ca-rich carbonate-bearing subsurface environments. SGW was amended with bicarbonate concentrations ranging between 0.5 and 5 mM and a G975 Arthrobacter oxydans strain, a soil bacterium previously isolated from Hanford Site soil. Selected treatments were amended with 5 mMof calcium to evaluate its effect on U(VI) biosorption. The study confirmed that Arthrobacter sp. G975 can effectively remove soluble U(VI) ions from aqueous solution. The Langmuir, Linear, and Freundlich isotherms were fitted to the experimental data. Based on a higher correlation coefficient, the data was better fit by the Langmuir model. The presence of calciumand bicarbonate ions in SGWaffects the sorption behavior of U(VI) due to the formation of highly soluble and stable uranyl-carbonate and calciumuranyl carbonate complexes that reduce adsorption of U(VI). Increasing aqueous bicarbonate concentrations exponentially reduced the U(VI) microbial adsorption compared to values obtained in carbonate-free solutions. The differences in U(VI) uptake generated by calcium additions in bicarbonate-free solutionswere small enough to conclude that calciumwas not a governing factor in biosorption. Results suggest that in the presence of bicarbonate and calcium, the damage to bacterial cells caused by U(VI) toxicity was reduced, yielding similar values for TOC degradation and cell density compared to U(VI)-free controls.

42 ENGINEERING↗
DOE OSTI2021

Calcium-Ion Binding Mediates the Reversible Interconversion of Cis and Trans Peroxido Dicopper Cores

Coupled dinuclear copper oxygen cores (Cu 2 O 2 ) featured in type III copper proteins (hemocyanin, tyrosinase, catechol oxidase) are vital for O 2 transport and substrate oxidation in many organisms. μ-1,2-cis peroxido dicopper cores ( C P) have been proposed as key structures in the early stages of O 2 binding in these proteins; their reversible isomerization to other Cu 2 O 2 cores are directly relevant to enzyme function. Furthermore, despite the relevance of such species to type III copper proteins and the broader interest in the properties and reactivity of bimetallic C P cores in biological and synthetic systems, the properties and reactivity of C P Cu 2 O 2 species remain largely unexplored. Herein, we report the reversible interconversion of μ-1,2-trans peroxido ( T P) and C P dicopper cores. Ca II mediates this process by reversible binding at the Cu 2 O 2 core, highlighting the unique capability for metal-ion binding events to stabilize novel reactive fragments and control O 2 activation in biomimetic systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗