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Correction to "Predicting a key catalyst-performance descriptor for supported metal nanoparticles: metal chemical potential” by Zhongtian Mao and Charles T. Campbell, ACS Catal. 2021, 11, 8284–8291.
Free-energy landscapes and chemical potentials govern the dynamics of phase transitions, transport, and stability in functional materials, yet they remain experimentally inaccessible under realistic operating conditions. Here we introduce a Bayesian model-integrated neural network (BMINN) that embeds physics-based formulations of non-autonomous partial differential-algebraic equations into probabilistic learning. This approach reconstructs hidden thermodynamics directly from macroscopic current-voltage data, providing quantitative access to metastable states, staging transitions, and energy barriers without synchrotron probes. Demonstrated on lithium-graphite electrodes, BMINN recovers full Gibbs free-energy landscapes with fidelity validated against operando X-ray diffraction. The framework generalizes across dynamical regimes, enabling accurate voltage prediction, internal state estimation, and inference of governing parameters. Beyond batteries, BMINN exemplifies a broadly applicable strategy for learning missing physics in multiphase, non-equilibrium systems, offering a new pathway to uncover hidden thermodynamic functions across condensed matter and materials physics.
Cosmological collider physics allows the detection of heavy particles at inflationary scales through their imprints on primordial non-Gaussianities. We study the chemical potential mechanism applied to a pair of charged scalars. We analytically evaluate the resulting one-loop contribution to the bispectrum, using the spectral decomposition. In this way we are able to determine the parametric dependencies for both the signal and the background. We show that a signal strength ${f}_{\text{NL}}\sim \mathcal{O}(0.01)$ can be obtained within theoretical control, potentially reachable by 21 cm tomography. As an application we consider the colored Higgs bosons in SU(5) supersymmetric orbifold grand unification with masses M ≲ 10$^{15}$ GeV.
Here, we construct a four-dimensional version of the equation of state (EoS) model neos, neos-4d, as a function of the temperature and chemical potentials of baryon, electric charge, and strangeness for the hot and dense quantum chromodynamics (QCD) matter created in relativistic nuclear collisions. This EoS enables multiple conserved charge current evolution in a relativistic fluid. Input from lattice QCD simulations and a hadron resonance gas model is considered for constructing the equation of state. We investigate its applicability to the relativistic hydrodynamic description of nuclear collisions and present a method for efficient numerical implementation.
Improved catalysts and electrocatalysts composed of transition metal nanoparticles dispersed on high-area supports are essential for energy and environmental technologies. The chemical potential of the metal atoms in these supported nanoparticles is an important descriptor that correlates with both their catalytic activity and deactivation rate. This descriptor (μ M ) is predictably determined by the particle size and the adhesion energy per unit area at the metal/support interface (E adh ). We show here that the adhesion energies for different metals on a given support scale linearly with a simple property of the metal: for oxides, it is proportional to the metal oxophilicity, and for the carbon support, it increases linearly with metal carbophilicity (both divided by the area per metal atom). Furthermore, these relationships allow predicting E adh for other metal/support combinations, thus allowing estimation of μ M versus particle size and thereby better structure-based predictions of catalysts’ performance, which can aid in designing improved catalysts.
Ab initio electronic structure theory has transformed gas-phase molecular science with its predictive ability. In the attempt to bring such predictive ability to macroscopic systems and condensed matter, the theory must integrate quantum mechanics with statistical thermodynamics, so that thermodynamic functions such as free energy, internal energy, entropy, and chemical potentials are computed as functions of temperature in a systematically converging series of approximations. Here, a general, versatile strategy of elevating ab initio electronic structure theory to nonzero temperatures is introduced and discussed.
This Letter presents the most precise measurement to date of the matter-antimatter imbalance at midrapidity in Pb-Pb collisions at a center-of-mass energy per nucleon pair $\sqrt{s_{NN}}$ = 5.02 TeV. Using the Statistical Hadronization framework, it is possible to obtain the value of the electric charge and baryon chemical potentials, μ Q = -0.18 ± 0.90 MeV and μ B = 0.71 ± 0.45 MeV, with unprecedented precision. A centrality-differential study of the antiparticle-to-particle yield ratios of charged pions, protons, Ω baryons, and light (hyper)nuclei is performed. These results indicate that the system created in Pb-Pb collisions at the LHC is on average baryon-free and electrically neutral at midrapidity.
Surface cation segregation on perovskite-type electrodes is one of the major issues limiting the durability of high-temperature solid-oxide electrochemical cells, and this process is strongly dependent on temperature, the external gas-environment, and impurities in air, such as CO 2 . Here cation segregation on La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3-δ (LSCF) is systematically evaluated under a set of chemical potentials to determine the origin of surface segregation and the dominant factors that govern the segregation process. Temperature is the main driving force for surface strontium segregation as the thermodynamic stability of each phase varies, and the SrO particles appear primarily in a specific operating window. In addition to the required thermal energy, the presence of gaseous oxygen-containing molecules as reactants help drive the precipitation of SrO. Oxygen partial pressure (pO 2 ) controls the defect chemistry of LSCF, leading to promotion or suppression of surface segregation. The presence of CO 2 promotes the nucleation process and suppresses the surface migration step, significantly altering the surface morphology. We also show that A-site deficiency can limit the SrO segregation in certain conditions but shows no effect in others. This study reveals the impact of gas–solid interactions on surface segregation and highlights the subtle relationship between multiple segregation driving forces.
We report ion adsorption and transfer at charged interfaces play key roles in various industrial and environmental processes. Molecular scale details of ion-ion, ion-water, and ion-surface interactions are still debated. Complex ions, such as SCN - and SeCN - , are particularly interesting due to their unexpected adsorption trends. Here, we combine vibrational sum frequency generation (VSFG) spectroscopy and surface-sensitive synchrotron X-ray studies to provide a detailed description of SeCN - adsorption at a floating charged monolayer. Polarimetry studies show that the average orientation of SeCN - anions with respect to the surface normal decreases from 45° to 22° with the increasing KSeCN concentration. Interfacial SeCN - coverage saturates at very low bulk concentrations, but their orientational organization, distribution between Stern and diffuse layers, and effects on the hydrogen-bonding network of the interfacial water continue to change with increasing bulk KSeCN concentration. These results show that the increasing chemical potential may lead to further reorganization of the adsorbed ions, even though the total interfacial ion population does not change. The reorganization of the interfacial ions and the water may be very important in chemical separations of heavy metals, where metal-anion complexes drive the selective ion transfer at aqueous interfaces.
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Control of crystal orientations in thin films of functional materials allowsedictive tuning of their strain states, electronic properties, and surface chemical reactivity. Here, conditions for orientation control in epitaxial PdO films are investigated. Due to its tetragonal structure, PdO can form two orientational relationships with the MgO (001). It is shown that, under an oxygen-rich environment provided by oxygen-plasma-assisted molecular beam epitaxy, both (00l)- and (100)-oriented PdO domains form on MgO (001). Subsequent thermal annealing in a vacuum promotes film restructuring to a predominantly (100)-oriented PdO with improved crystallinity. Ab initio calculations reveal that the (001) orientation has lower strain energy but weaker interfacial interactions and serves as an oxygen vacancy sink, whereas the (100) orientation benefits from significantly stronger MgO─PdO bonding. Consequently (100)-oriented domains become favored under oxygen-poor conditions. A mechanism is proposed whereby vacuum annealing drives orientation transformation by generating oxygen vacancies that destabilize the (001) domains and promote (100) ordering. These findings deepen the understanding of how oxygen content impacts interfacial stability and reorganization, thereby offering a route to tune domain orientations in oxide thin films.
Leakage from geologic CO 2 sequestration (GCS) reservoirs to overlying underground sources of drinking water (USDW) is a tangible risk. This study is an integrated assessment that combines column experiments and reactive transport simulations of sediments sampled from the Ogallala aquifer above an active commercial-scale GCS site (the Farnsworth Unit in northern Texas). Experimental and simulation results suggest that carbonate mineral (calcite and dolomite) dissolution is the most significant reaction following CO 2 intrusion, and is also the dominant source of trace metal release. Cation exchange is another key mechanism controlling trace metal release by cation interference. Most of the trace metals, including Ba, Sr, As, Pb, and Zn, show a short-term release and quickly drop to the baseline values, suggesting low risk to the overlying USDW quality. Other trace metals, such as Mn and U, exhibit a tangible increase of their concentrations in the beginning, and drop to a higher level compared to the baseline, which may become a potential concern of long-term USDW quality change with CO2introduction. This study provides a comprehensive example of combining laboratory experiments and simulations for assessment of CO 2 -sediment interactions with combined release mechanisms in shallow groundwater aquifers. Data presented here provides useful insights for quantitative risk assessment and effective public education regarding CO 2 geological sequestration, and trace metal reactive transport studies in shallow groundwater aquifers.
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