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Learning Coarse-Grained Potentials for Binary Fluids
Even though atomistic and CG models have been used to simulate liquid nanodroplets in vapor, very few rigorous studies of the liquid-liquid interface structure are available, and most of them are limited to planar interfaces. In this work, we evaluate several existing force fields (FF)s, including two atomistic and three CG FFs, with respect to modeling the interface structure and thermodynamic properties of the water-hexane interface. Both atomistic FFs are able to quantitatively reproduce the interfacial tension and the coexisting densities of the experimentally-observed planar interface. We use the atomistic FFs to model water droplets in hexane and use these simulations to test the CG FFs. We found that the tested CG FFs cannot reproduce the interfacial tensions of planar and/or curved interfaces. Finally, we propose a new approach for learning coarse-grained (CG) potentials within the CG SDK (Shinoda-DeVane- Klein) FF framework from atomistic simulation data. We demonstrate that the new potential significantly improves the prediction of both the interfacial tension and structure of water-hexane planar and curved interfaces.
Field-Driven Simulations to Probe the Impact of Ionic Correlations on Solution Transport Coefficients in Binary, Ternary, and Reciprocal Quaternary Aqueous Electrolytes
Ionic correlations play a critical role in governing transport properties of mixed-salt aqueous electrolyte solutions, yet their quantitative characterization remains challenging, particularly for multicomponent aqueous systems. Here, we develop a general nonequilibrium molecular dynamics framework to efficiently compute Onsager transport coefficients and ionic correlations in mixed-salt aqueous solutions. Using field-driven simulations, we obtain accurate Onsager matrices for LiCl/ KCl, KCl/KBr, and LiBr/KCl electrolyte solutions with significantly reduced computational cost relative to equilibrium Green−Kubo methods. The framework enables direct assessment of how attractive cation−anion and repulsive like-ion interactions contribute to conductivity and salt diffusivity across compositions. While static ion pairing exhibits strong composition dependence, dynamic ion correlations remain nearly invariant, leading to constant deviations from Nernst−Einstein predictions. These results highlight the disconnect between static ion association and dynamic transport correlations, and they establish a transferable approach for analyzing ion transport in complex electrolyte environments relevant to separation processes and electrochemical systems.
Water-Triggered Photoinduced Electron Transfer in Acetonitrile–Water Binary Solvent. Solvent Microstructure-Tuned Reactivity of Hydrophobic Solutes
The solvent-composition dependence of quenching triplet states of benzophenone (3 BP) by anisole in acetonitrile-water (ACN-H2O) mixtures was investigated by laser flash photolysis over the water mole fraction (xw) increasing from 0 to 0.92. Single exponential decay of 3 BP was observed over the whole composition range. The quenching rate constant consistently increased with the water content but increased far more rapidly with xw > 0.7. The water-triggered electron-transfer (ET) mechanism was confirmed by a steeply growing quantum yield of the benzophenone ketyl radical anion, escaping back-ET when the partial water volume exceeded the acetonitrile one. The water-content influence on the 3 BP quenching rate was described by a kinetic model accounting for the microheterogeneous structure of the ACN-H2O mixtures and the very different solubility of the reactants in the solvent components. According to the model, the ET mechanism occurs at a rate constant of 1.46 × 109 M-1 s -1 and is presumably assisted by the ACN-H2O hydrogen-bonding interaction.
Composition and Configuration Dependence of Glass-Transition Temperature in Binary Copolymers and Blends of Polyhydroxyalkanoate Biopolymers
Polyhydroxyalkanoates (PHAs), a promising class of biomaterials, have gained considerable attention to replace petroleum-based plastics owing to their excellent biocompatibility and biodegradability. Homopolymers of PHA suffer from poor tunability in thermal and mechanical properties. Going from homopolymers to copolymers, the design space can be substantially enhanced by combining two or more monomers in different compositions (i.e., relative ratios of the different monomers) and configurations (i.e., relative positions of the different monomers in the polymer backbone) leading to a substantially large chemical space where application-specific optimization for the targeted functionality can be performed. However, this composition and configuration dependence of properties in the vast PHA copolymer chemical space remains largely unexplored. In this contribution, further building on our past work with PHA homopolymers, we systematically explore these chemical trends for glass-transition temperature (Tg) in PHA copolymers and blends. Overall, our molecular dynamics simulations, utilizing a previously validated force field for PHAs, suggest that these trends are largely governed not only by the homopolymer Tg values but also configuration-dependent interchain interactions in the copolymer system. In particular, our results indicate that the configuration-dependent variation in the target property at a fixed composition can be significant in the presence of hydrogen-bond-forming monomers. These qualitative observations are further rationalized by quantitatively analyzing various closely related atomic level descriptors of copolymers and blends such as monomer mobility, number of hydrogen bonds, and pair correlation functions. The findings presented in this work help to develop a deeper atomistic-level understanding of thermomechanical behavior of PHA-based copolymers and can potentially guide the rational design of biopolymers as environmental-friendly functional materials.
Nanoparticle-Assisted Ni-Co Binary Single-Atom Catalysts Supported on Carbon Nanotubes for Efficient Electroreduction of CO2 to Syngas with Controllable CO/H2 Ratios
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Binary Superlattices of Infrared Plasmonic and Excitonic Nanocrystals
Abstract not provided
Hierarchically Porous Ceramics via Direct Writing of Binary Colloidal Gel Foams
Not provided.
Elucidating the Transition of 3D Morphological Evolution of Binary Alloys in Molten Salts with Metal Ion Additives
Molten salts serve as effective high-temperature heat transfer fluids and thermal storage media used in a wide range of energy generation and storage facilities, including concentrated solar power plants, molten salt reactors and high-temperature batteries. However, at the salt–metal interfaces, a complex interplay of charge-transfer reactions involving various metal ions, generated either as fission products or through corrosion of structural materials, takes place. Simultaneously, there is a mass transport of ions or atoms within the molten salt and the parent alloys. The precise physical and chemical mechanisms leading to the diverse morphological changes in these materials remain unclear. Here, to address this knowledge gap, this work employed a combination of synchrotron X-ray nanotomography and electron microscopy to study the morphological and chemical evolution of Ni-20Cr in molten KCl-MgCl 2 , while considering the influence of metal ions (Ni 2+ , Ce 3+ , and Eu 3+ ) and variations in salt composition. Our research suggests that the interplay between interfacial diffusivity and reactivity determines the morphological evolution. The summary of the associated mass transport and reaction processes presented in this work is a step forward toward achieving a fundamental comprehension of the interactions between molten salts and alloys. Overall, the findings offer valuable insights for predicting the diverse chemical and structural alterations experienced by alloys in molten salt environments, thus aiding in the development of protective strategies for future applications involving molten salts.
Interfacial Chemistry Involved in Selective Separation of NMC/LMO and LCO/LMO Binary Cathode Materials by Froth Flotation Using Oleic Acid
The variability in cathode compositions within recycled lithium-ion battery (LIB) feedstocks poses a significant challenge to efficient downstream refining processes. This study demonstrates the feasibility of using froth flotation with oleic acid as a collector to selectively separate lithium nickel-manganese-cobalt oxide (NMC) and lithium cobalt oxide (LCO) from lithium manganese oxide (LMO) materials. Laboratory-scale flotation tests achieved an 80% separation efficiency in a single stage, producing a froth product with >90% purity of NMC/LCO at approximately 90% yield. Concurrently, the LMO materials were enriched in the sink product with ∼90% purity and ∼90% yield. This approach was further validated using recycled cathode materials, confirming its applicability to realistic feedstocks. The underlying mechanism governing the selective separation of NMC/LCO from LMO was investigated using ζ-potential measurements, contact angle measurements, bubble-particle attachment experiments, and X-ray photoelectron spectroscopy (XPS) analysis. Both contact angle and bubble-particle attachment results confirmed that oleic acid adsorption rendered NMC and LCO surfaces hydrophobic, thereby enhancing flotation recovery. At pH 5, oleic acid adsorbed preferentially onto NMC and LCO surfaces via electrostatic interactions, while exhibiting minimal adsorption on LMO surfaces. However, separation efficiency deteriorated at higher pH, which was attributed to the co-flotation of LMO materials caused by oleate chemisorption on MnOH + species. This work establishes froth flotation as a viable cathode/cathode separation strategy, providing a low-cost, scalable pathway to preconcentrate and enrich nickel-rich and cobalt-rich cathode active materials from incompatible cathode chemistries for direct recycling or hydrometallurgical processing. Furthermore, this study reveals, for the first time, the mechanism of oleate adsorption on the surface of different cathode materials.
Magnetically Induced Binary Ferrocene with Oxidized Iron
Ferrocene is perhaps the most popular and well-studied organometallic molecule, but our understanding of its structure and electronic properties has not changed for more than 70 years. In particular, all previous attempts of chemically oxidizing pure ferrocene by binding directly to the iron center have been unsuccessful, and no significant change in structure or magnetism has been reported. Here, using a metal organic framework host material, we were able to fundamentally change the electronic and magnetic structure of ferrocene to take on a never-before observed physically stretched/bent high-spin Fe(II) state, which readily accepts O 2 from air, chemically oxidizing the iron from Fe(II) to Fe(III). We also show that the binding of oxygen is reversible through temperature swing experiments. Our analysis is based on combining Mößbauer spectroscopy, extended X-ray absorption fine structure, in situ infrared, SQUID, thermal gravimetric analysis, and energy dispersive X-ray fluorescence spectroscopy measurements with ab initio modeling.
An updated nuclear-physics and multi-messenger astrophysics framework for binary neutron star mergers
The multi-messenger detection of the gravitational-wave signal GW170817, the corresponding kilonova AT2017gfo and the short gamma-ray burst GRB170817A, as well as the observed afterglow has delivered a scientific breakthrough. For an accurate interpretation of all these different messengers, one requires robust theoretical models that describe the emitted gravitational-wave, the electromagnetic emission, and dense matter reliably. In addition, one needs efficient and accurate computational tools to ensure a correct cross-correlation between the models and the observational data. For this purpose, we have developed the Nuclear-physics and Multi-Messenger Astrophysics framework NMMA. The code allows incorporation of nuclear-physics constraints at low densities as well as X-ray and radio observations of isolated neutron stars. In previous works, the NMMA code has allowed us to constrain the equation of state of supranuclear dense matter, to measure the Hubble constant, and to compare dense-matter physics probed in neutron-star mergers and in heavy-ion collisions, and to classify electromagnetic observations and perform model selection. Here, we show an extension of the NMMA code as a first attempt of analyzing the gravitational-wave signal, the kilonova, and the gamma-ray burst afterglow simultaneously. Incorporating all available information, we estimate the radius of a 1.4M ⊙ neutron star to be $R$ $=$ $11.98^{+0.35}_{-0.04}$ km.