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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Modeling Henry's law and phase separations of water–NaCl–organic mixtures with solvation and ion-pairing

Empirical measurements of solution vapor pressure of ternary acetonitrile (MeCN) H 2 O–NaCl–MeCN mixtures were recorded, with NaCl concentrations ranging from zero to the saturation limit, and MeCN concentrations ranging from zero to an absolute mole fraction of 0.64. After accounting for speciation, the variability of the Henry's law coefficient at vapor–liquid equilibrium (VLE) of MeCN ternary mixtures decreased from 107% to 5.1%. Solute speciation was modeled using a mass action solution model that incorporates solute solvation and ion-pairing phenomena. Two empirically determined equilibrium constants corresponding to solute dissociation and ion pairing were utilized for each solute. When speciation effects were considered, the solid–liquid equilibrium of H 2 O–NaCl–MeCN mixtures appear to be governed by a simple saturation equilibrium constant that is consistent with the binary H 2 O–NaCl saturation coefficient. Further, our results indicate that the precipitation of NaCl in the MeCN ternary mixtures was not governed by changes in the dielectric constant. Our model indicates that the compositions of the salt-induced liquid–liquid equilibrium (LLE) boundary of the H 2 O–NaCl–MeCN mixture correspond to the binary plateau activity of MeCN, a range of concentrations over which the activity remains largely invariant in the binary water–MeCN system. Broader comparisons with other ternary miscible organic solvent (MOS) mixtures suggest that salt-induced liquid–liquid equilibrium exists if: (1) the solution displays a positive deviation from the ideal limits governed by Raoult's law; and (2) the minimum of the mixing free energy profile for the binary water-MOS system is organic-rich. Finally, this work is one of the first applications of speciation-based solution models to a ternary system, and the first that includes an organic solute.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Micro-/nanosized cantilever beams and mass sensors under applied axial tensile/compressive force vibrating in vacuum and viscous fluid

Vibrating micro-/nanosized cantilever beams under an applied axial force are the key components of various devices used in nanotechnology. In this study, we perform a complete theoretical investigation of the cantilever beams under an arbitrary value of the axial force vibrating in a specific environment such as vacuum, air or viscous fluid. Based on the results easy accessible expressions enabling one the fast and highly accurate estimations of changes in the Q-factor and resonant frequencies of beam oscillating in viscous fluid caused by the applied axial force are derived and analyzed. It has been also shown that for beam-to-string and string vibrational regimes the mode shape starts to significantly deviate from the one known for a beam without axial force. Moreover, a linear dependency of the vibrational amplitude in resonance on the dimensionless tension parameter has been found. We revealed that only a large axial force, i.e. the string vibrational regime, significantly improves the Q-factor of beams submerged in fluid, while an increase of the axial force in beam and beam-to-string transition regimes has a negligibly small impact on the Q-factor enhancement. Experiments carried out on the carbon nanotubes and nanowires are in a good agreement with present theoretical predictions.

42 ENGINEERING↗
DOE OSTI2020

The role of rotation-vibration coupling in symmetric and asymmetric isotopomers of ozone

A theoretical framework and a computer code (SpectrumSDT) are developed for accurate calculations of coupled rotational–vibrational states in triatomic molecules using hyper-spherical coordinates and taking into account the Coriolis coupling effect. Concise final formulas are derived for the construction of the Hamiltonian matrix using an efficient combination of the variational basis representation and discrete variable representation methods with locally optimized basis sets and grids. First, the new code is tested by comparing its results with those of the APH3D program of Kendrick et al. [Kendrick, Pack, Walker, and Hayes, J. Chem. Phys. 110, 6673 (1999)]. Then, accurate calculations of the rovibrational spectra are carried out for doubly substituted symmetric ( 18 O 16 O 18 O) and asymmetric ( 18 O 18 O 16 O) ozone isotopomers for the total angular momentum up to J = 5. Together with similar data recently reported for the singly substituted symmetric ( 16 O 18 O 16 O) and asymmetric ( 16 O 16 O 18 O) ozone isotopomers, these calculations quantify the role of the Coriolis coupling effect in the large mass-independent isotopic enrichment of ozone, observed in both laboratory experiments and the atmosphere of the Earth. It is found that the Coriolis effect in ozone is relatively small, as evidenced by deviations of its rotational constants from the symmetric-top-rotor behavior, magnitudes of parity splittings (Λ-doubling), and ratios of rovibrational partition functions for asymmetric vs symmetric ozone molecules. It is concluded that all of these characteristics are influenced by the isotopic masses as much as they are influenced by the overall symmetry of the molecule. It is therefore unlikely that the Coriolis coupling effect could be responsible for symmetry-driven mass-independent fractionation of oxygen isotopes in ozone.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

The Challenge of Disproportionate Importance of Temporal Features in Predicting HPC Power Consumption

In this work, we demonstrate the challenges in predicting HPC cluster power consumption in the face of significant temporal skew in power consumption behavioral patterns. Predicting large power swings that extend several megawatts has significant operational value for HPC centers, however, prediction is challenging due to the relative rarity of such events and also due to the abrupt or disjoint deviation from the average power consumption levels. To study the impact of this challenge, we have trained a recurrent neural network (RNN) as a reasonably sophisticated model to predict power consumption of the one-year worth of node power consumption data from the Summit supercomputer located in the Oak Ridge Leadership Computing Facility. By studying the prediction results, we have found that although simple usage of RNN models can provide good results on average power consumption levels, it would fail at predicting the power swings that have more operational value. With such results, we discuss potential next steps in addressing such issues aiming towards a robust usage of power prediction techniques in HPC operations.

Li, Chengcheng↗
DOE OSTI2025

Measurement of the associated production of a top-antitop-quark pair and a Higgs boson decaying into a $b\bar{b}$ pair in pp collisions at $\sqrt{s} = 13$ TeV using the ATLAS detector at the LHC

This paper reports the measurement of Higgs boson production in association with a $t\bar{t}$ pair in the $H$ → $b\bar{b}$ decay channel. The analysis uses 140 fb -1 of 13 TeV proton–proton collision data collected with the ATLAS detector at the Large Hadron Collider. The final states with one or two electrons or muons are employed. An excess of events over the expected background is found with an observed (expected) significance of 4.6 (5.4) standard deviations. The $t\bar{t}$ $H$ cross-section is $σ_{t\bar{t} H}$ = $411^{+101}_{-92}$ fb = $411 ± 54$ (stat.) $^{+85}_{-75}$ (syst.) fb for a Higgs boson mass of 125.09 GeV, consistent with the prediction of the Standard Model of $507^{+35}_{-75}$ fb. The cross-section is also measured differentially in bins of the Higgs boson transverse momentum within the simplified template cross-section framework.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

High-pressure study of dravite tourmaline: Insights into the accommodating nature of the tourmaline structure

The high-pressure behavior of dravite tourmaline [Na(Mg 3 )Al 6 (Si 6 O 18 )(BO 3 ) 3 (OH) 3 (OH)] has been studied using luminescence spectroscopy and synchrotron-based single-crystal diffraction up to ~65 and ~24 GPa, respectively. Two emission bands associated with Cr 3+ /V 2+ substitution are constant in energy up to ~9.0 GPa, and they shift to longer wavelength at higher pressures, suggesting that a change in compressional mechanism could occur at this pressure. Single-crystal diffraction data show subtle changes in ring ditrigonality occur near 9.0 GPa, which could cause the observed change in luminescence. Near 15 GPa, a splitting of one of the emission bands is observed, suggesting that a phase transition occurs at this pressure and that two unique octahedral sites are present in the high-pressure phase. Hysteresis is not observed on decompression, which indicates that this is a second-order transition, and the high-pressure structure appears to be metastable up to ~65 GPa. Single-crystal diffraction measurements show that a phase transition from rhombohedral R3m to rhombohedral R3 occurs at pressures near 15.4 GPa. The high-pressure phase is characterized by a distorted Si 6 O 18 ring (e.g., the Si-Si-Si angles deviate from 120°), and the Si, Al, O6, O7, and O8 sites of the low-pressure phase split, implying that the high-pressure phase of tourmaline is a higher entropy phase. The large X-site exerts the primary control on compressibility, and the substitution of larger cations into this site will likely lower the pressure at which this transition occurs. Dravite tourmaline shows anisotropic compression with the c-axis being more compressible than the a-axis. The pressure and volume data up to ~15.4 GPa were fit with second- and third-order Birch-Murnaghan equations of state. We obtain a bulk modulus, K 0 = 109.6(3.2) GPa, and a pressure derivative, K 0' = 4.6(8) GPa, and with the pressure derivative set to 4, a bulk modulus of 112.0(1.0) GPa is derived. Moreover, our high-pressure results show that massive overbonding of the X and Y sites can be accommodated by the tourmaline structure. Finally, this unexpected result may explain the extraordinary structural tolerance with respect to chemical substitution on the X, Y, and Z sites.

58 GEOSCIENCES↗
DOE OSTI2016

Planck intermediate results: XLIV. Structure of the Galactic magnetic field from dust polarization maps of the southern Galactic cap

Using data from the Planck satellite, we study in this paper the statistical properties of interstellar dust polarization at high Galactic latitudes around the south pole (b < -60°). Our aim is to advance the understanding of the magnetized interstellar medium (ISM), and to provide a modelling framework of the polarized dust foreground for use in cosmic microwave background (CMB) component-separation procedures. We examine the Stokes I, Q, and U maps at 353 GHz, and particularly the statistical distribution of the polarization fraction (p) and angle (ψ), in order to characterize the ordered and turbulent components of the Galactic magnetic field (GMF) in the solar neighbourhood. The Q and U maps show patterns at large angular scales, which we relate to the mean orientation of the GMF towards Galactic coordinates (l 0 ,b 0 ) = (70° ± 5°,24° ± 5°). The histogram of the observed p values shows a wide dispersion up to 25%. The histogram of ψ has a standard deviation of 12° about the regular pattern expected from the ordered GMF. We build a phenomenological model that connects the distributions of p and ψ to a statistical description of the turbulent component of the GMF, assuming a uniform effective polarization fraction (p 0 ) of dust emission. To compute the Stokes parameters, we approximate the integration along the line of sight (LOS) as a sum over a set of N independent polarization layers, in each of which the turbulent component of the GMF is obtained from Gaussian realizations of a power-law power spectrum. We are able to reproduce the observed p and ψ distributions using a p 0 value of 26%, a ratio of 0.9 between the strengths of the turbulent and mean components of the GMF, and a small value of N. The mean value of p (inferred from the fit of the large-scale patterns in the Stokes maps) is 12 ± 1%. We relate the polarization layers to the density structure and to the correlation length of the GMF along the LOS. We emphasize the simplicity of our model (involving only a few parameters), which can be easily computed on the celestial sphere to produce simulated maps of dust polarization. Finally, our work is an important step towards a model that can be used to assess the accuracy of component-separation methods in present and future CMB experiments designed to search the B mode CMB polarization from primordial gravity waves.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

LES and RANS Spray Combustion Analysis of OME 3-5 and n-Dodecane

Clean-burning oxygenated and synthetic fuels derived from renewable power, so-called e-fuels, are a promising pathway to decarbonize compression–ignition engines. Polyoxymethylene dimethyl ethers (PODEs or OMEs) are one candidate of such fuels with good prospects. Their lack of carbon-to-carbon bonds and high concentration of chemically bound oxygen effectively negate the emergence of polycyclic aromatic hydrocarbons (PAHs) and even their precursors like acetylene (C 2 H 2 ), enabling soot-free combustion without the soot-NO x trade-off common for diesel engines. The differences in the spray combustion process for OMEs and diesel-like reference fuels like n-dodecane and their potential implications on engine applications include discrepancies in the observed ignition delay, the stabilized flame lift-off location, and significant deviations in high-temperature flame morphology. For CFD simulations, the accurate modeling and prediction of these differences between OMEs and n-dodecane proved challenging. This study investigates the spray combustion process of an OME 3 − 5 mixture and n-dodecane with advanced optical diagnostics, Reynolds-Averaged Navier–Stokes (RANS), and Large-Eddy Simulations (LESs) within a constant-volume vessel. Cool-flame and high-temperature combustion were measured simultaneously via high-speed (50 kHz) imaging with formaldehyde (CH 2 O) planar laser-induced fluorescence (PLIF) representing the former and line-of-sight OH* chemiluminescence the latter. Both RANS and LES simulations accurately describe the cool-flame development process with the formation of CH 2 O. However, CH 2 O consumption and the onset of high-temperature reactions, signaled by the rise of OH* levels, show significant deviations between RANS, LES, and experiments as well as between n-dodecane and OME. A focus is set on the quality of the simulated results compared to the experimentally observed spatial distribution of OH*, especially in OME fuel-rich regions. The influence of the turbulence modeling is investigated for the two distinct ambient temperatures of 900 K and 1200 K within the Engine Combustion Network Spray A setup. The capabilities and limitations of the RANS simulations are demonstrated with the initial cool-flame propagation and periodic oscillations of CH 2 O formation/consumption during the quasi-steady combustion period captured by the LES.

CFD↗
DOE OSTI2016

A search for prompt lepton-jets in pp collisions at √s = 8 TeV with the ATLAS detector

We present a search for a new, light boson with a mass of about 1 GeV and decaying promptly to jets of collimated electrons and/or muons (lepton-jets). The analysis is performed with 20.3 fb -1 of data collected by the ATLAS detector at the Large Hadron Collider in proton-proton collisions at a centre-of-mass energy of 8 TeV. Events are required to contain at least two lepton-jets. This study finds no statistically significant deviation from predictions of the Standard Model and places 95% confidence-level upper limits on the contribution of new phenomena beyond the SM, incuding SUSY-portal and Higgs-portal models, on the number of events with lepton-jets.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Vector boson scattering and anomalous quartic couplings in final states with ℓνqq or ℓℓqq plus jets using proton-proton collisions at $\sqrt{s}=13$ TeV

A measurement is presented of the electroweak vector boson scattering production of ZV (V = W, Z) boson pairs associated with two jets in proton-proton collisions at a center-of-mass energy of 13 TeV. The data, corresponding to an integrated luminosity of 138 fb −1 , were collected at the CERN LHC with the CMS detector during the 2016–2018 data-taking period. The analysis targets final states with a pair of isolated electrons or muons from Z boson decays and three or four jets, depending on the momentum of the vector boson that decays into quarks. Signal strength is measured for events characterized by a large invariant mass of two forward jets with a wide pseudorapidity gap between them. The electroweak production of ZV in association with two jets is measured with an observed (expected) significance of 1.3 (1.8) standard deviations. A combination of the analyses of ZV channel and the previously published WV channel in the lepton plus jets final state places constraints on effective field theory parameters that describe anomalous electroweak production of WW, WZ, and ZZ boson pairs in association with two jets. Several world best limits are set on anomalous quartic gauge couplings in terms of dimension-8 standard model effective field theory operators.

Hadron-Hadron Scattering↗
DOE OSTI2015

Ascent and emplacement dynamics of obsidian lavas inferred from microlite textures

Here, to assess the eruption and emplacement of volumetrically diverse rhyolite lavas, we measured microlite number densities and orientations from samples collected from nine lavas in Yellowstone Caldera and two from Mono Craters, USA. Microlite populations are composed of Fe-Ti oxides ± alkali feldspar ± clinopyroxene. Number densities range from 10 8.11 ± 0.03 to 10 9.45 ± 0.15 cm -3 and do not correlate with distance from the vent across individual flows and are remarkably similar between large- and small-volume lavas. Together, those observations suggest that number densities are unmodified during emplacement and that ascent rates in the conduit are similar between small domes and large lava flows. Microtextures produced by continuous decompression experiments best replicate natural textures at decompression rates of 1–2 MPa hr -1 . Acicular microlites have a preferred orientation in all natural samples. Because the standard deviation of microlite orientation does not become better aligned with distance travelled, we conclude that microlites exit the conduit aligned and that strain during subaerial flow was insufficient to further align microlites. The orientations of microlite trend and plunge in near-vent samples indicate that pure shear was the dominant style of deformation in the conduit. In conclusion, we speculate that collapsing permeable foam(s) provides a mechanism to concurrently allow microlite formation and alignment in response to the combination of degassing and flattening by pure shear.

58 GEOSCIENCES↗
DOE OSTI2018

Direct-to-indirect electronic state transition in dynamically compressed GaAs quantum wells

Dynamic compression of GaAs quantum wells was achieved to examine the direct-to-indirect transition in a reduced dimension semiconductor structure under uniaxial strain conditions. Our results show that the transformation deviates significantly from the electronic structure predictions using bulk deformation potentials. This finding is attributed to the suppression of real-space type-II transitions by quantum state interactions due to the presence of large anisotropic strains.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Towards real-time monitoring: data assimilated time-lapse full waveform inversion for seismic velocity and uncertainty estimation

SUMMARY Rapid development of time-lapse seismic monitoring instrumentations has made it possible to collect dense time-lapse data for tomographically retrieving time-lapse (even continuous) images of subsurface changes. While traditional time-lapse full waveform inversion (TLFWI) algorithms are designed for sparse time-lapse surveys, they lack of effective temporal constraint on time-lapse data, and, more importantly, lack of the uncertainty estimation of the TLFWI results that is critical for further interpretation. Here, we propose a new data assimilation TLFWI method, using hierarchical matrix powered extended Kalman filter (HiEKF) to quantify the image uncertainty. Compared to existing Kalman filter algorithms, HiEKF allows to store and update a data-sparse representation of the cross-covariance matrices and propagate model errors without expensive operations involving covariance matrices. Hence, HiEKF is computationally efficient and applicable to 3-D TLFWI problems. Then, we reformulate TLFWI in the framework of HiEKF (termed hereafter as TLFWI-HiEKF) to predict time-lapse images of subsurface spatiotemporal velocity changes and simultaneously quantify the uncertainty of the inverted velocity changes over time. We demonstrate the validity and applicability of TLFWI–HiEKF with two realistic CO2 monitoring models derived from Frio-II and Cranfield CO2 injection sites, respectively. In both 2-D and 3-D examples, the inverted high-resolution time-lapse velocity results clearly reveal a continuous velocity reduction due to the injection of CO2. Moreover, the accuracy of the model is increasing over time by assimilating more time-lapse data while the standard deviation is decreasing over lapsed time. We expect TLFWI-HiEKF to be equipped with real-time seismic monitoring systems for continuously imaging the distribution of subsurface gas and fluids in the future large-scale CO2 sequestration experiments and reservoir management.

58 GEOSCIENCES↗
DOE OSTI2020

Baryon $\sigma$ terms in SU(3) BChPT x 1/N c

ChPT and the 1/N c expansion provide systematic frameworks for the strong interactions at low energy. A combined framework of both expansions has been developed and applied for baryons with three light-quark-flavors. The small scale expansion of the combined approach is identified as the ξ-expansion, in which the power counting of the expansions is linked according to O(p) = O(1/N c ) = O(ξ). The physical baryon masses as well as lattice QCD baryon masses for different quark mass masses are analyzed to O(ξ 3 ) in that framework. σ terms are addressed using the Feynman Hellmann theorem. For the nucleon, a useful connection between the deviation of the Gell-Mann-Okubo relation and the σ term σ 8N associated with the scalar density $\bar{u}u+\bar{d}d-2\bar{s}s$ is identified. In particular, the deviation from the tree level relation σ 8N = $\frac{1}{3}$(2m N -m Σ -m &Xi; ), which gives rise to the so called σ-term puzzle, is studied in the ξ-expansion. A large correction non-analytic in ξ results for that relation, making plausible the resolution of the puzzle. Issues with the determination of the strangeness σ terms are discussed, emphasizing the need for lattice calculations at smaller m s for better understanding the range of validity of the effective theory. The analysis presented here leads to σ πN = 69(10) MeV and σ πΔ = 60(10) MeV.

Fernando, Ishara P.↗
DOE OSTI2026

On the Properties of Cosmological Ionization Fronts

We investigate the properties of cosmological ionization fronts during the epoch of reionization using the Cosmic Reionization on Computers simulations. By analyzing reionization timing maps, we characterize ionization front velocities and curvatures and their dependence on the density structure of the intergalactic medium (IGM). The velocity distribution of ionization fronts in the simulations indicates that while the barrier-crossing analytical model captures the overall shape in high-velocity regions, it fails to reproduce the low-velocity tail, highlighting the non-Gaussian nature of the IGM’s density field. Ionization front velocities are inversely correlated with local density, propagating faster in underdense regions and more slowly in overdense environments. Faster ionization fronts also lead to higher postionization temperatures, reaching a plateau at ∼2 × 10$^{4}$ K for velocities exceeding 3000 km s$^{−1}$. Examining curvature statistics further establishes a connection between ionization front structure and the normalized density contrast ν, with trends in overdense regions aligning well with barrier-crossing model predictions, while deviations appear in underdense environments due to model limitations. These results provide a detailed characterization of ionization front dynamics and their interaction with the underlying density field, bridging small-scale reionization physics with large-scale observables such as the 21 cm signal and the IGM’s thermal history.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Primordial Non-Gaussianity

Our current understanding of the Universe is established through the pristine measurements of structure in the cosmic microwave background (CMB) and the distribution and shapes of galaxies tracing the large scale structure (LSS) of the Universe. One key ingredient that underlies cosmological observables is that the field that sources the observed structure is assumed to be initially Gaussian with high precision. Nevertheless, a minimal deviation from Gaussianityis perhaps the most robust theoretical prediction of models that explain the observed Universe; itis necessarily present even in the simplest scenarios. In addition, most inflationary models produce far higher levels of non-Gaussianity. Since non-Gaussianity directly probes the dynamics in the early Universe, a detection would present a monumental discovery in cosmology, providing clues about physics at energy scales as high as the GUT scale.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Characteristics of Superconducting State in Vanadium: the Eliashberg Equations and Semi-analytical Formulas

The superconducting state in vanadium characterizes with the critical temperature (T{sub c}) equal to 5.3 K. The Coulomb pseudopotential, calculated with the help of the Eliashberg equations, possesses anomalously high value μ{sup ⋆}(3Ω{sub max}) = 0.259 or μ{sup ⋆}(10Ω{sub max}) = 0.368 (Ω{sub max} denotes the maximum phonon frequency). Despite the relatively large electron-phonon coupling constant (λ = 0.91), the quantities such as the order parameter (Δ), the specific heat (C), and the thermodynamic critical field (H{sub c}) determine the values of the dimensionless ratios not deviating much from the predictions of the BCS theory: R{sub Δ} = 2Δ(0)/k{sub B}T{sub c} = 3.68, R{sub C} = ΔC(T{sub c}) /C{sup N}(T{sub c}) = 1.69, and R{sub H}=T{sub c}C{sup N}(T{sub c})/H{sub c}{sup 2}(0)=0.171. This result is associated with the reduction of the strong-coupling and the retardation effects by the high value of the Coulomb pseudopotential. It has been shown that the results of the Eliashberg formalism can be relatively precisely reproduced with the help of the semi-analytical formulas, if the value of μ{sup ⋆} is determined on the basis of the T{sub c}-Allen-Dynes expression (μAD⋆ = 0.198). The attention should be paid to the fact that in the numerical and in the semi-analytical approach the comparable values of the thermodynamic parameters for the same μ{sup ⋆} have been obtained only in the vicinity of the point μ{sup ⋆} = 0.1.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Pairing preferences of the model mono-valence mono-atomic ions investigated by molecular simulation

We carried out a series of potential of mean force calculations to study the pairing preferences of a series of model mono-atomic 1:1 ions with evenly varied sizes. The probabilities of forming the contact ion pair (CIP) and the single water separate ion pair (SIP) were presented in the two-dimensional plots with respect to the ion sizes. The pairing preferences reflected in these plots largely agree with the empirical rule of matching ion sizes in the small and big size regions. In the region that the ion sizes are close to the size of the water molecule; however, a significant deviation from this conventional rule is observed. Our further analysis indicated that this deviation originates from the competition between CIP and the water bridging SIP state. The competition is mainly an enthalpy modulated phenomenon in which the existing of the water bridging plays a significant role.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗