Journal articles: 'Alkali potentials'

1

Patil, S. H. "Interionic potentials in alkali halides." Journal of Chemical Physics 86, no. 1 (January 1987): 313–20. http://dx.doi.org/10.1063/1.452620.

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2

Patil, S. H. "Alkali ion–inert gas potentials." Journal of Chemical Physics 86, no. 12 (June 15, 1987): 7000–7006. http://dx.doi.org/10.1063/1.452348.

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3

Pardo, A., J. J. Camacho, J. M. L. Poyato, E. Martín, and D. Reyman. "Electronic potentials of alkali hydrides." Journal of Molecular Structure: THEOCHEM 166 (June 1988): 181–86. http://dx.doi.org/10.1016/0166-1280(88)80434-2.

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4

Onwuagba, B. N. "Ionization potentials in alkali-metal clusters." Il Nuovo Cimento D 13, no. 4 (April 1991): 415–21. http://dx.doi.org/10.1007/bf02452126.

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5

Sinistri, C., and C. Margheritis. "The Repulsive Potentials in Alkali Halide Molecules." Zeitschrift für Naturforschung A 48, no. 10 (October 1, 1993): 987–94. http://dx.doi.org/10.1515/zna-1993-1005.

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Abstract On the basis of literature values of various spectroscopic quantities, the "experimental" five derivatives (1st to 5th) of the repulsive functions at the equilibrium distance were evaluated for the 20 alkali halide molecules, retaining the truncated Rittner model for the attractive forces. A self-con-sistency test showed that the used experimental values are reliable.Different analytical forms of the repulsive potential were then critically evaluated by comparison with the experimental derivatives. The repulsive functions were characterized by two, three, four or five empirical parameters. It has been shown that only functions with at least three parameters are sufficiently accurate to reproduce spectroscopic quantities such as ße and γe : the classical two parameter functions appeared too crude in this context.

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6

Belashchenko, D. K. "Embedded atom method potentials for alkali metals." Inorganic Materials 48, no. 1 (December 23, 2011): 79–86. http://dx.doi.org/10.1134/s0020168512010037.

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7

Hess, Berk, and Nico F. A. van der Vegt. "Solvent-averaged potentials for alkali-, earth alkali-, and alkylammonium halide aqueous solutions." Journal of Chemical Physics 127, no. 23 (December 21, 2007): 234508. http://dx.doi.org/10.1063/1.2812547.

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8

Housden, M. P., and N. C. Pyper. "Inter-ionic potentials in solid cubic alkali iodides." Journal of Physics: Condensed Matter 20, no. 8 (February 7, 2008): 085222. http://dx.doi.org/10.1088/0953-8984/20/8/085222.

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9

Eliav, Ephraim, Marius J. Vilkas, Yasuyuki Ishikawa, and Uzi Kaldor. "Ionization potentials of alkali atoms: towards meV accuracy." Chemical Physics 311, no. 1-2 (April 2005): 163–68. http://dx.doi.org/10.1016/j.chemphys.2004.09.025.

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10

Wang, Wenfeng, Xi Chen, and Zhi Pu. "Remote Sensing of CO2Absorption by Saline-Alkali Soils: Potentials and Constraints." Journal of Spectroscopy 2014 (2014): 1–8. http://dx.doi.org/10.1155/2014/425753.

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CO2absorption by saline-alkali soils was recently demonstrated in the measurements of soil respiration fluxes in arid and semiarid ecosystems and hypothetically contributed to the long-thought “missing carbon sink.” This paper is aimed to develop the preliminary theory and methodology for the quantitative analysis of CO2absorption by saline-alkali soils on regional and global scales. Both the technological progress of multispectral remote sensing over the past decades and the conjectures of mechanisms and controls of CO2absorption by saline-alkali soils are advantageous for remote sensing of such absorption. At the end of this paper, the scheme for remote sensing is presented and some unresolved issues related to the scheme are also proposed for further investigations.

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11

Meng, J., Ravindra Pandey, J. M. Vail, and A. Barry Kunz. "Cu+diffusion and interionic potentials forCu+in alkali halides." Physical Review B 38, no. 14 (November 15, 1988): 10083–86. http://dx.doi.org/10.1103/physrevb.38.10083.

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12

Marinescu, M., and H. R. Sadeghpour. "Long-range potentials for two-species alkali-metal atoms." Physical Review A 59, no. 1 (January 1, 1999): 390–404. http://dx.doi.org/10.1103/physreva.59.390.

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13

Hess, Felix. "Single-ion parameters for interionic potentials in alkali halides." Journal of Physics and Chemistry of Solids 46, no. 12 (January 1985): 1455–61. http://dx.doi.org/10.1016/0022-3697(85)90085-x.

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14

Riera, Marc, Andreas W. Götz, and Francesco Paesani. "The i-TTM model for ab initio-based ion–water interaction potentials. II. Alkali metal ion–water potential energy functions." Physical Chemistry Chemical Physics 18, no. 44 (2016): 30334–43. http://dx.doi.org/10.1039/c6cp02553f.

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15

Tumidajski, P. J., and S. N. Flengas. "Potential measurements of thorium tetrachloride in alkali halide solutions." Canadian Journal of Chemistry 69, no. 3 (March 1, 1991): 462–67. http://dx.doi.org/10.1139/v91-069.

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The thermodynamic behaviour of ThCl4 – alkali chloride solutions was investigated using galvanic and formation cells of the type[Formula: see text]and[Formula: see text]where ACl represents NaCl, KCl, CsCl, or equimolar mixtures of NaCl–KCl, NaCl–CsCl, and KCl–CsCl. In addition, the thermodynamic behaviour of thorium in mixed alkali chloride – alkali fluoride melts was studied using an electrometric titration technique. It was found that these melts are highly nonideal due to the formation of octahedrally coordinated complexes. Key words: ThCl4 solutions, potentials, thermodynamic properties, titration.

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16

Kipouros, G. J., and S. N. Flengas. "Reversible electrode potentials for formation of solid and liquid chlorozirconate and chlorohafnate compounds." Canadian Journal of Chemistry 71, no. 9 (September 1, 1993): 1283–89. http://dx.doi.org/10.1139/v93-165.

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The standard electrode potentials for the formation of the pure solid and molten compounds Li2ZrCl6, Li2HfCl6, Na2ZrCl6, Na2HfCl6, K2ZrCl6, K2HfCl6, Cs2ZrCl6, and Cs2HfCl6 have been calculated from measured vapour pressures corresponding to their thermal decomposition at equilibrium and from available thermochemical data. Reversible potentials for the formation of Na2ZrCl6 and of K2ZrCl6 in solution according to the reaction[Formula: see text]where A is Na or K, have been calculated from available equilibrium vapour pressures as functions of the mole fractions of the alkali hexachlorocompounds. Standard potentials for the above reaction and "formal" potentials are also given. The latter are useful in predicting the electrochemical behaviour of dilute solutions of the hexachlorozirconates in alkali metal chlorides.

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17

Vöhringer, G., and J. Richter. "Molecular Dynamics Simulation of Molten Alkali Nitrates." Zeitschrift für Naturforschung A 56, no. 5 (May 1, 2001): 337–41. http://dx.doi.org/10.1515/zna-2001-0501.

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Abstract Molecular dynamics (MD) simulations have been performed for several pure alkali nitrate melts. Special attention was paid to the examination of the interaction potential: macroscopic quantities like pressure were calculated and compared with real values. To improve the results the commonly used potential for alkali nitrates (Coulomb pair potential and Born-type repulsion) has been extended by a short-range-attraction term to meet the real behaviour of the liquid. With these improved potentials, simulations of pure LiNO3, NaNO3, KNO3, and RbNO3 have been performed with special regard to the influence of size and mass of the cations on the transport effects to show analogies to isotope effects. The calculated self diffusion coefficients (SDC) have been compared to results obtained with the NMR spin echo method.

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18

Fuentealba, P. "Calculation of alkali-ion-rare-gas potentials: the LiHe+ion." Journal of Physics B: Atomic and Molecular Physics 19, no. 7 (April 14, 1986): L235—L239. http://dx.doi.org/10.1088/0022-3700/19/7/004.

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19

Rubahn, H. ‐G. "Models for bond distance dependent alkali dimer–rare gas potentials." Journal of Chemical Physics 92, no. 9 (May 1990): 5384–96. http://dx.doi.org/10.1063/1.458516.

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20

Sundararaman, Siddharth, Liping Huang, Simona Ispas, and Walter Kob. "New interaction potentials for alkali and alkaline-earth aluminosilicate glasses." Journal of Chemical Physics 150, no. 15 (April 21, 2019): 154505. http://dx.doi.org/10.1063/1.5079663.

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21

Schweizer, W., P. Faßbinder, and R. González-Férez. "MODEL POTENTIALS FOR ALKALI METAL ATOMS AND Li-LIKE IONS." Atomic Data and Nuclear Data Tables 72, no. 1 (May 1999): 33–55. http://dx.doi.org/10.1006/adnd.1999.0808.

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22

Marinescu, M., and L. You. "Casimir-Polder long-range interaction potentials between alkali-metal atoms." Physical Review A 59, no. 3 (March 1, 1999): 1936–54. http://dx.doi.org/10.1103/physreva.59.1936.

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23

Boulahbak, M., N. Jakse, J. F. Wax, and J. L. Bretonnet. "Transferable pair potentials for the description of liquid alkali metals." Journal of Chemical Physics 108, no. 5 (February 1998): 2111–16. http://dx.doi.org/10.1063/1.475590.

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24

Chauhan, R. S., S. C. Sharma, S. B. Sharma, and B. S. Sharma. "Analysis of polarizabilities, potentials, and geometries of alkali–halide dimers." Journal of Chemical Physics 95, no. 6 (September 15, 1991): 4397–406. http://dx.doi.org/10.1063/1.461763.

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25

Puntambekar, Upendra, J. M. Recio, and Ravindra Pandey. "Defect energy calculations of alkali chlorides using ab initio potentials." Solid State Communications 85, no. 5 (February 1993): 423–25. http://dx.doi.org/10.1016/0038-1098(93)90693-h.

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26

Marinescu, M., and A. Dalgarno. "Analytical interaction potentials of the long range alkali-metal dimers." Zeitschrift f�r Physik D Atoms, Molecules and Clusters 36, no. 3-4 (September 1996): 239–48. http://dx.doi.org/10.1007/bf01426409.

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27

Sangachin, A. A. S., and J. Shanker. "Spectroscopic constants and potential-energy derivatives for diatomic molecules of alkali halides." Canadian Journal of Physics 67, no. 10 (October 1, 1989): 974–76. http://dx.doi.org/10.1139/p89-169.

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The potential-energy derivatives are derived directly from the experimental values of the spectroscopic constants for diatomic alkali halides. It is found that these derivatives are useful in predicting more accurately the values of the higher order spectroscopic constant (βe). Some interesting new relations showing the dependence of the potential-energy derivatives on internuclear distances have been investigated empirically. An attempt has been made to interpret these relations on the basis of interionic potentials.

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28

Patil, S. H. "Adiabatic potentials for alkali–inert gas systems in the ground state." Journal of Chemical Physics 94, no. 12 (June 15, 1991): 8089–95. http://dx.doi.org/10.1063/1.460091.

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29

Scordilis‐Kelley, C., J. Fuller, R. T. Carlin, and J. S. Wilkes. "Alkali Metal Reduction Potentials Measured in Chloroaluminate Ambient‐Temperature Molten Salts." Journal of The Electrochemical Society 139, no. 3 (March 1, 1992): 694–99. http://dx.doi.org/10.1149/1.2069286.

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30

Gupta, R. K., A. Shiromany, P. S. Bakhshi, and J. Shanker. "Crystalline Properties of Alkali Halides Using the Generalized Huggins-Mayer Potentials." physica status solidi (b) 127, no. 2 (February 1, 1985): 473–79. http://dx.doi.org/10.1002/pssb.2221270206.

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31

Hu, Wangyu, and Fukumoto Masahiro. "The application of the analytic embedded atom potentials to alkali metals." Modelling and Simulation in Materials Science and Engineering 10, no. 6 (October 9, 2002): 707–26. http://dx.doi.org/10.1088/0965-0393/10/6/307.

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32

Eremin, N. N., M. V. Sukhanov, V. I. Pet'kov, and V. S. Urusov. "Interatomic Potentials for Structural Modeling of Double Alkali-Metal Zirconium Orthophosphates." Doklady Chemistry 396, no. 4-6 (June 2004): 107–10. http://dx.doi.org/10.1023/b:doch.0000033724.57776.cc.

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33

Shanker, J., R. K. Sinha, and D. Hans. "On the interionic potentials and polarization models in alkali halide crystals." Solid State Communications 62, no. 11 (June 1987): 769–72. http://dx.doi.org/10.1016/0038-1098(87)90045-7.

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34

MUJIBUR RAHMAN, S. M., ISSAM ALI, G. M. BHUIYAN, and A. Z. ZIAUDDIN AHMED. "PHASE STABILITY OF ALKALI METALS UNDER PRESSURE: PERTURBATIVE AND NON-PERTURBATIVE TREATMENTS." International Journal of Modern Physics B 16, no. 32 (December 20, 2002): 4847–64. http://dx.doi.org/10.1142/s0217979202015017.

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We have investigated the structural phase stability of crystalline alkali metals under external pressure in terms of their pair potentials, structural free energies, thermomechanical properties viz. the elastic constants and the density-of-sates [DOS] at the Fermi level. The pair potentials are calculated using amenable model potentials, the structural energies and the elastic constants are calculated in terms of the effective pair potentials and the DOS for the systems are calculated by employing the augmented-spherical-waves [ASW] method. The matching between the minima of the pair potentials and the relative positions of the first few lattice vectors of the relevant structures gives a qualitative impression on the relative stability of a crystal phase. Similarly the appearance of a minimum in the energy difference curves between relevant crystal structures manifests a relatively stable structure. On the contrary, a maximum in the bulk modulus indicates a stable structure; these maximum-minimum criteria are controlled by the profile of the effective pair interactions of the constituent atoms. If the relevant lattice vectors are populated in and around the minimum of the respective pair potential the corresponding bulk modulus shows a maximum trend. The same situation gives rise to a minimum in the free energy. Both of these tendencies favor a particular crystalline phase against other relevant structures. Similarly a maximum in the DOS curves gives rise to a minimum in the energy curve manifesting a stable structure. The population of electronic states plays the responsible role here. To treat the two entirely different methods, namely, the perturbative pseudopotential theory and the non-perturbative ASW method on the same footing, we have used the same metallic density in both the methods for the respective element. The calculated results show a qualitative trend in support of the observed structures for these elemental systems.

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35

Vojtík, Jan, Vladimír Špirko, and Per Jensen. "Vibrational energies of H3+ and Li3+ based on the diatomics-in-molecules potentials." Collection of Czechoslovak Chemical Communications 51, no. 10 (1986): 2057–62. http://dx.doi.org/10.1135/cccc19862057.

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The present publication reports variational calculations of the vibrational energy levels for H3+, D3+, 6Li3+, and 7Li3+, starting from potential energy surfaces generated by the DIM scheme. The vibrational energies obtained agree semiquantitatively with those based on the best ab initio potentials available. The results seem to indicate that an analogous approach might be useful in describing the vibrational motion of heavier alkali cluster cations A3+.

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36

Abu-Al-Saud, Moataz, Amani Al-Ghamdi, Subhash Ayirala, and Mohammed Al-Otaibi. "A Surface Complexation Model of Alkaline-SmartWater Electrokinetic Interactions in Carbonates." E3S Web of Conferences 146 (2020): 02003. http://dx.doi.org/10.1051/e3sconf/202014602003.

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Understanding the effect of injection water chemistry is becoming crucial, as it has been recently shown to have a major impact on oil recovery processes in carbonate formations. Various studies have concluded that surface charge alteration is the primary mechanism behind the observed change of wettability towards water-wet due to SmartWater injection in carbonates. Therefore, understanding the surface charges at brine/calcite and brine/crude oil interfaces becomes essential to optimize the injection water compositions for enhanced oil recovery (EOR) in carbonate formations. In this work, the physicochemical interactions of different brine recipes with and without alkali in carbonates are evaluated using Surface Complexation Model (SCM). First, the zeta-potential of brine/calcite and brine/crude oil interfaces are determined for Smart Water, NaCl, and Na2SO4 brines at fixed salinity. The high salinity seawater is also included to provide the baseline for comparison. Then, two types of Alkali (NaOH and Na2CO3) are added at 0.1 wt% concentration to the different brine recipes to verify their effects on the computed zeta-potential values in the SCM framework. The SCM results are compared with experimental data of zeta-potentials obtained with calcite in brine and crude oil in brine suspensions using the same brines and the two alkali concentrations. The SCM results follow the same trends observed in experimental data to reasonably match the zeta-potential values at the calcite/brine interface. Generally, the addition of alkaline drives the zeta-potentials towards more negative values. This trend towards negative zeta-potential is confirmed for the Smart Water recipe with the impact being more pronounced for Na2CO3 due to the presence of divalent anion carbonate (CO3)-2. Some discrepancy in the zeta-potential magnitude between the SCM results and experiments is observed at the brine/crude oil interface with the addition of alkali. This discrepancy can be attributed to neglecting the reaction of carboxylic acid groups in the crude oil with strong alkali as NaOH and Na2CO3. The novelty of this work is that it clearly validates the SCM results with experimental zeta-potential data to determine the physicochemical interaction of alkaline chemicals with SmartWater in carbonates. These modeling results provide new insights on defining optimal SmartWater compositions to synergize with alkaline chemicals to further improve oil recovery in carbonate reservoirs.

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37

Yang, Jing Hui, Yan Jun Liu, Jian Ke Li, Jun Xun Huang, Wei Yu Zhang, and Shuang Yue Li. "Potential Species and Character of Wild Diesel Plant in Tianjin." Advanced Materials Research 641-642 (January 2013): 578–82. http://dx.doi.org/10.4028/www.scientific.net/amr.641-642.578.

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In order to reveal the potentials of unknown and lessknown herbaceous wild plant (potential diesel plant) from saline-alkali wasteland for development biodiesel production, seed and plant samples from 33 species were collected and plant oil content, seed oil content, seed yield per plants and saline-alkali tolerance of the plants were analyzed. The result show that oil content in plants ranged from 1.31-15.01%. Euphorbia heyneana (15.01%) had the highest oil content followed by Ricinus communis (13.9%), Cirsium setosum (12.5%), Euphorbia nutans (11.02%), Cirsiu japonicum (9.27%). About fifty percent species were found have more seed oil content within the range of 21 to 48.5%. Maximum of 48.5% was observed in one wild species of Ricinus communis followed by Euphorbia esula (34.2%), Euphorbia nutans (29.3%), Xanthium sibiricum (28.5%), Euphorbia humifusa (28.1%), Euphorbia heyneana (24.1%), Capsella bursa-pastoris (24%), Suaeda glauca (23.6%), Artemisia argyi (23.5%), Lepidium apetalum (23%). Highest level of seed field per plant was observed in Ricinus communis, Glycine soja and the higher level of seed field was in Humulus scandens, Sonchus oleraceus, Gynura crepidioides, Artemisia argyi, Abutilon theophrasti, Cirsiu japonicum, Inula japonica, Comnyza canadensis. 14 species grew in moderate saline-alkali soil and only one species (Suaeda glauca) was in severe saline-alkali soil. Comprehensive analysis show that most potential herbaceous diesel plants are Ricinus communis, Euphorbia esula, Glycine soja, Gynura crepidioides, Cirsiu japonicum and Artemisia argyi, based on 4 values of oil content in plants, and seed, seed yield per plants and saline-alkali tolerance.

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38

Regulska, E., M. Samsonowicz, R. Świsłocka, and W. Lewandowski. "Theoretical and Experimental Studies on Alkali Metal Phenoxyacetates." Spectroscopy: An International Journal 27 (2012): 321–28. http://dx.doi.org/10.1155/2012/498439.

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Optimized geometrical structures of alkali metal phenoxyacetates were obtained using B3LYP/6-311++G** method. Geometric and magnetic aromaticity indices, dipole moments, and energies were calculated. Atomic charges on the atoms of phenoxyacetic acid molecule and its alkali metal salts were calculated by Mulliken, APT (atomic polar tensor), NPA (natural population analysis), MK (Merz-Singh-Kollman method), and ChelpG (charges from electrostatic potentials using grid-based method) methods. The theoretical wavenumbers and intensities of IR as well as chemical shifts in NMR spectra were obtained and compared with experimental data. The effect of alkali metals on molecular structure of phenoxyacetic acid appears in the shift of selected bands along the series of alkali metal salts. The correlations between chosen bands and some metal parameters, such as electronegativity, ionization energy, and atomic, and ionic radius, have been noticed.

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39

Goodstein, D. M., R. L. McEachern, and B. H. Cooper. "Ion-surface interaction potentials from alkali-ion–metal scattering below 500 eV." Physical Review B 39, no. 18 (June 15, 1989): 13129–38. http://dx.doi.org/10.1103/physrevb.39.13129.

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40

Czuchaj, E., F. Rebentrost, H. Stoll, and H. Preuss. "Semi-local pseudopotential calculations for the adiabatic potentials of alkali-neon systems." Chemical Physics 136, no. 1 (September 1989): 79–94. http://dx.doi.org/10.1016/0301-0104(89)80130-2.

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41

Moritomo, Yutaka, and Hiroshi Tanaka. "Alkali Cation Potential and Functionality in the Nanoporous Prussian Blue Analogues." Advances in Condensed Matter Physics 2013 (2013): 1–9. http://dx.doi.org/10.1155/2013/539620.

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Cation and/or molecule transfer within nanoporous materials is utilized in lithium-ion secondary battery, ion exchange, hydrogen storage, molecular sensors, molecular filters, and so on. Here, we performedab initiototal energy calculation to derive the alkali cation potential in the Prussian blue analogues,AxM[Fe(CN)6]zH2O(A=Li, Na, K, Rb, and Cs;M=Co, Ni, Mn, and Cd), with jungle-gym-type nanoporous framework. The potential curves of larger cations, that is, K+, Rb+and Cs+, exhibit a barrier at the window of the host framework, while those of the smaller cations, that is, Li+and Na+, exhibit no barrier. We will discuss the useful functionalities observed in the Prussian blue analogues, that is, (a) battery properties mediated by Li+intercalation/de-intercalation, (b) electrochromism mediated by Na+transfer in all solid device, and (c) the elimination of Cs+from aqueous solution by precipitation, in terms of the alkali cation potentials.

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42

Behmenburg, W., A. Kaiser, F. Rebentrost, M. Jungen, M. Smit, M. Luo, and G. Peach. "Optical transitions in excited alkali + rare gas collision molecules and related interatomic potentials:." Journal of Physics B: Atomic, Molecular and Optical Physics 31, no. 4 (February 28, 1998): 689–708. http://dx.doi.org/10.1088/0953-4075/31/4/018.

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43

Krauss, M., and W. J. Stevens. "Effective core potentials and accurate energy curves for Cs2 and other alkali diatomics." Journal of Chemical Physics 93, no. 6 (September 15, 1990): 4236–42. http://dx.doi.org/10.1063/1.458756.

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44

Ahlrichs, R., H. J. Böhm, S. Brode, K. T. Tang, and J. Peter Toennies. "Interaction potentials for alkali ion–rare gas and halogen ion–rare gas systems." Journal of Chemical Physics 88, no. 10 (May 15, 1988): 6290–302. http://dx.doi.org/10.1063/1.454467.

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45

Khwaja, F. A., S. H. Naqvi, and M. S. K. Razmi. "A Comparative Study of the Phenomenological Potentials for Ionic Crystals of Alkali Halides." physica status solidi (b) 143, no. 2 (October 1, 1987): 453–62. http://dx.doi.org/10.1002/pssb.2221430207.

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46

SCORDILIS-KELLEY, C., J. FULLER, R. T. CARLIN, and J. S. WILKES. "ChemInform Abstract: Alkali Metal Reduction Potentials Measured in Chloroaluminate Ambient- Temperature Molten Salts." ChemInform 23, no. 21 (August 22, 2010): no. http://dx.doi.org/10.1002/chin.199221015.

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47

Marinescu, M., J. F. Babb, and A. Dalgarno. "Long-range potentials, including retardation, for the interaction of two alkali-metal atoms." Physical Review A 50, no. 4 (October 1, 1994): 3096–104. http://dx.doi.org/10.1103/physreva.50.3096.

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48

Behmenburg, W., A. Makonnen, A. Kaiser, F. Rebentrost, V. Staemmler, M. Jungen, G. Peach, et al. "Optical transitions in excited alkali + rare-gas collision molecules and related interatomic potentials:." Journal of Physics B: Atomic, Molecular and Optical Physics 29, no. 17 (September 14, 1996): 3891–910. http://dx.doi.org/10.1088/0953-4075/29/17/013.

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49

Arroyo-De Dompablo, M. Elena. "Understanding sodium versus lithium intercalation potentials of electrode materials for alkali-ion batteries." Functional Materials Letters 07, no. 06 (December 2014): 1440003. http://dx.doi.org/10.1142/s1793604714400037.

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Differences in average voltages for the alkali ion intercalation ( Li , Na ) in a variety of electrode materials are investigated. The average Li and Na insertion potentials in the cavities of ◻ ReO 3-perovskite, ramsdellite-◻ Ti 2 O 4, layered-◻2 A 2 Ti 3 O 7 ( A = Li , Na ) and NASICON-◻ Na 3 Ti 2( PO 4)3 have been calculated by first principles calculations at the density functional theory level. The results identify the type of site occupied by the inserted ion as the relevant structural parameter. Occupation of large sites (c.n. = 12, 8) might yield Na insertion voltages higher than Li ones. On the other extreme, occupation of tetrahedral sites raises the Li insertion voltage as much as 0.8 V above the Na one. For octahedral sites the higher polarizing character of Li ions vs. Na ions acts as a key-factor to bring the Li intercalation voltage above that of Na intercalation.

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50

Jenč, F., and B. A. Brandt. "Remark on the ground state potentials and dissociation energies of the alkali hydrides." Spectrochimica Acta Part A: Molecular Spectroscopy 47, no. 1 (January 1991): 141–48. http://dx.doi.org/10.1016/0584-8539(91)80186-m.

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Journal articles on the topic 'Alkali potentials'

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