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1. Theoretical Analysis of Critical Conditions for Crack Formation and Propagation, and Optimal Operation of SOECs

   https://doi.org/10.1149/1945-7111/ac5fee  

   Wang, Yudong; Virkar, Anil V.; Khonsari, M. M.; Zhou, Xiao-Dong (April 2022, Journal of The Electrochemical Society)

   A theoretical analysis on crack formation and propagation was performed based on the coupling between the electrochemical process, classical elasticity, and fracture mechanics. The chemical potential of oxygen, thus oxygen partial pressure, at the oxygen electrode-electrolyte interface ( ${\mu }_{O_2}^{\mathit{OE\mid El}}$) was investigated as a function of transport properties, electrolyte thickness and operating conditions (e.g., steam concentration, constant current, and constant voltage). Our analysis shows that: a lower ionic area specific resistance (ASR), $r_i^{OE},$and a higher electronic ASR ( $r_e^{OE}$) of the oxygen electrode/electrolyte interface are in favor of suppressing crack formation. The ${\mu }_{O_2}^{OE\mid El},$thus local pO₂, are sensitive towards the operating parameters under galvanostatic or potentiostatic electrolysis. Constant current density electrolysis provides better robustness, especially at a high current density with a high steam content. While constant voltage electrolysis leads to greater variations of ${\mu }_{O_2}^{OE\mid El}.$Constant current electrolysis, however, is not suitable for an unstable oxygen electrode because ${\mu }_{O_2}^{OE\mid El}$can reach a very high value with a gradually increased $r_i^{OE}.$A crack may only occur under certain conditions when $p_{O_2}^{TPB}>p_{cr}.$ 

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2. Probing light scalars and vector-like quarks at the high-luminosity LHC

   https://doi.org/10.1140/epjc/s10052-025-14085-1  

   Qureshi, U S; Gurrola, A; Flórez, A; Rodriguez, C (April 2025, The European Physical Journal C)

   Abstract A model based on a$$U(1)_{T^3_R}$$ $U{\left(1\right)}_{T_R^3}$extension of the Standard Model can address the mass hierarchy between generations of fermions, explain thermal dark matter abundance, and the muon$$g - 2$$ $g-2$,$$R_{(D)}$$ $R_{\left(D\right)}$, and$$R_{(D^*)}$$ $R_{\left(D^{\ast }\right)}$anomalies. The model contains a light scalar boson$$\phi '$$ ${\varphi }^{\prime }$and a heavy vector-like quark$$\chi _\textrm{u}$$ ${\chi }_{\text{u}}$that can be probed at CERN’s large hadron collider (LHC). We perform a phenomenology study on the production of$$\phi '$$ ${\varphi }^{\prime }$and$${\chi }_u$$ ${\chi }_u$particles from proton–proton$$(\textrm{pp})$$ $\left(\text{pp}\right)$collisions at the LHC at$$\sqrt{s}=13.6$$ $\sqrt{s}=13.6$TeV, primarily through$$g{-g}$$ $g-g$and$$t{-\chi _\textrm{u}}$$ $t-{\chi }_{\text{u}}$fusion. We work under a simplified model approach and directly take the$$\chi _\textrm{u}$$ ${\chi }_{\text{u}}$and$$\phi '$$ ${\varphi }^{\prime }$masses as free parameters. We perform a phenomenological analysis considering$$\chi _\textrm{u}$$ ${\chi }_{\text{u}}$final states to b-quarks, muons, and neutrinos, and$$\phi '$$ ${\varphi }^{\prime }$decays to$$\mu ^+\mu ^-$$ ${\mu }^{+}{\mu }^{-}$. A machine learning algorithm is used to maximize the signal sensitivity, considering an integrated luminosity of 3000$$\text {fb}^{-1}$$ ${\text{fb}}^{-1}$. The proposed methodology can be a key mode for discovery over a large mass range, including low masses, traditionally considered difficult due to experimental constraints. 

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3. Exploring Jahn-Teller distortions: a local vibrational mode perspective

   https://doi.org/10.1007/s00894-024-05882-8  

   Quintano, Mateus; Moura, Renaldo T; Kraka, Elfi (April 2024, Journal of Molecular Modeling)

   AbstractThe characterization of normal mode (CNM) procedure coupled with an adiabatic connection scheme (ACS) between local and normal vibrational modes, both being a part of the Local Vibrational Mode theory developed in our group, can identify spectral changes as structural fingerprints that monitor symmetry alterations, such as those caused by Jahn-Teller (JT) distortions. Employing the PBE0/Def2-TZVP level of theory, we investigated in this proof-of-concept study the hexaaquachromium cation case,$$\mathrm {[Cr{(OH_2)}_6]^{3+}}$$ ${\left[\mathrm{Cr}{\left({\mathrm{OH}}_2\right)}_6\right]}^{3+}$/$$\mathrm {[Cr{(OH_2)}_6]^{2+}}$$ ${\left[\mathrm{Cr}{\left({\mathrm{OH}}_2\right)}_6\right]}^{2+}$, as a commonly known example for a JT distortion, followed by the more difficult ferrous and ferric hexacyanide anion case,$$\mathrm {[Fe{(CN)}_6]^{4-}}$$ ${\left[\mathrm{Fe}{\left(\mathrm{CN}\right)}_6\right]}^{4-}$/$$\mathrm {[Fe{(CN)}_6]^{3-}}$$ ${\left[\mathrm{Fe}{\left(\mathrm{CN}\right)}_6\right]}^{3-}$. We found that in both cases CNM of the characteristic normal vibrational modes reflects delocalization consistent with high symmetry and ACS confirms symmetry breaking, as evidenced by the separation of axial and equatorial group frequencies. As underlined by the Cremer-Kraka criterion for covalent bonding, from$$\mathrm {[Cr{(OH_2)}_6]^{3+}}$$ ${\left[\mathrm{Cr}{\left({\mathrm{OH}}_2\right)}_6\right]}^{3+}$to$$\mathrm {[Cr{(OH_2)}_6]^{2+}}$$ ${\left[\mathrm{Cr}{\left({\mathrm{OH}}_2\right)}_6\right]}^{2+}$there is an increase in axial covalency whereas the equatorial bonds shift toward electrostatic character. From$$\mathrm {[Fe{(CN)}_6]^{4-}}$$ ${\left[\mathrm{Fe}{\left(\mathrm{CN}\right)}_6\right]}^{4-}$to$$\mathrm {[Fe{(CN)}_6]^{3-}}$$ ${\left[\mathrm{Fe}{\left(\mathrm{CN}\right)}_6\right]}^{3-}$we observed an increase in covalency without altering the bond nature. Distinct$$\pi $$ $\pi$back-donation disparity could be confirmed by comparison with the isolated CN$$^-$$ ${}^{-}$system. In summary, our study positions the CNM/ACS protocol as a robust tool for investigating less-explored JT distortions, paving the way for future applications. Graphical abstractThe adiabatic connection scheme relates local to normal modes, with symmetry breaking giving rise to axial and equatorial group local frequencies 

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4. Evidence of a liquid–liquid phase transition in H$$_2$$O and D$$_2$$O from path-integral molecular dynamics simulations

   https://doi.org/10.1038/s41598-022-09525-x  

   Eltareb, Ali; Lopez, Gustavo E.; Giovambattista, Nicolas (April 2022, Scientific Reports)

   Abstract We perform path-integral molecular dynamics (PIMD), ring-polymer MD (RPMD), and classical MD simulations of H$$_2$$ ${}_2$O and D$$_2$$ ${}_2$O using the q-TIP4P/F water model over a wide range of temperatures and pressures. The density$$\rho (T)$$ $\rho \left(T\right)$, isothermal compressibility$$\kappa _T(T)$$ ${\kappa }_T\left(T\right)$, and self-diffusion coefficientsD(T) of H$$_2$$ ${}_2$O and D$$_2$$ ${}_2$O are in excellent agreement with available experimental data; the isobaric heat capacity$$C_P(T)$$ $C_P\left(T\right)$obtained from PIMD and MD simulations agree qualitatively well with the experiments. Some of these thermodynamic properties exhibit anomalous maxima upon isobaric cooling, consistent with recent experiments and with the possibility that H$$_2$$ ${}_2$O and D$$_2$$ ${}_2$O exhibit a liquid-liquid critical point (LLCP) at low temperatures and positive pressures. The data from PIMD/MD for H$$_2$$ ${}_2$O and D$$_2$$ ${}_2$O can be fitted remarkably well using the Two-State-Equation-of-State (TSEOS). Using the TSEOS, we estimate that the LLCP for q-TIP4P/F H$$_2$$ ${}_2$O, from PIMD simulations, is located at$$P_c = 167 \pm 9$$ $P_c=167\pm 9$ MPa,$$T_c = 159 \pm 6$$ $T_c=159\pm 6$ K, and$$\rho _c = 1.02 \pm 0.01$$ ${\rho }_c=1.02\pm 0.01$ g/cm$$^3$$ ${}^3$. Isotope substitution effects are important; the LLCP location in q-TIP4P/F D$$_2$$ ${}_2$O is estimated to be$$P_c = 176 \pm 4$$ $P_c=176\pm 4$ MPa,$$T_c = 177 \pm 2$$ $T_c=177\pm 2$ K, and$$\rho _c = 1.13 \pm 0.01$$ ${\rho }_c=1.13\pm 0.01$ g/cm$$^3$$ ${}^3$. Interestingly, for the water model studied, differences in the LLCP location from PIMD and MD simulations suggest that nuclear quantum effects (i.e., atoms delocalization) play an important role in the thermodynamics of water around the LLCP (from the MD simulations of q-TIP4P/F water,$$P_c = 203 \pm 4$$ $P_c=203\pm 4$ MPa,$$T_c = 175 \pm 2$$ $T_c=175\pm 2$ K, and$$\rho _c = 1.03 \pm 0.01$$ ${\rho }_c=1.03\pm 0.01$ g/cm$$^3$$ ${}^3$). Overall, our results strongly support the LLPT scenario to explain water anomalous behavior, independently of the fundamental differences between classical MD and PIMD techniques. The reported values of$$T_c$$ $T_c$for D$$_2$$ ${}_2$O and, particularly, H$$_2$$ ${}_2$O suggest that improved water models are needed for the study of supercooled water. 

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5. Resolving the Solvation Structure and Transport Properties of Aqueous Zinc Electrolytes from Salt-in-Water to Water-in-Salt Using Neural Network Potential

   https://doi.org/10.1103/PRXEnergy.4.023004  

   Cao, Chuntian; Kingan, Arun; Hill, Ryan C; Kuang, Jason; Wang, Lei; Zhang, Chunyi; Carbone, Matthew R; van_Dam, Hubertus; Yoo, Shinjae; Yan, Shan; et al (April 2025, PRX Energy)

   ${\mathrm{Zn}\mathrm{Cl}}_2$solutions are promising electrolytes for aqueous zinc-ion batteries. Here, we report a joint computational and experimental study of the structural and dynamic properties of aqueous ${\mathrm{Zn}\mathrm{Cl}}_2$electrolytes with concentrations ranging from salt-in-water to water-in-salt (WIS). By developing a neural network potential (NNP) model, we perform molecular dynamics (MD) simulations with accuracy but at much larger lengths and longer timescales. The NNP predicted structures are validated by the structure factors measured by X-ray total scattering experiments. The MD trajectories provide a comprehensive and quantitative picture of the ${\mathrm{Zn}}^{2+}$solvation shell structures. Additionally, we find that the $\mathrm{O}-\mathrm{H}$covalent bonds in water are strengthened with increasing salt concentration, thus expanding the electrochemical stability window of aqueous electrolytes. In terms of dynamic properties, the calculated and experimentally measured conductivities are in good agreement. Through the analysis of the calculated cation transference number, we propose a three-stage charge carrier transport mechanism with increasing concentration: independent ion transport, strongly correlated ion transport, and small positive charge carrier diffusion through negatively charged polymeric clusters. Our study provides fundamental atomic scale insights into the structure and transport properties of the ${\mathrm{Zn}\mathrm{Cl}}_2$electrolyte that can aid the optimization and development of WIS electrolytes. 

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