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1. Energy transfer and thermoelectricity in molecular junctions in non-equilibrated solvents

   https://doi.org/10.1063/5.0086319  

   Kirchberg, Henning; Nitzan, Abraham (March 2022, The Journal of Chemical Physics)

   We consider a molecular junction immersed in a solvent where the electron transfer is dominated by Marcus-type steps. However, the successive nature of the charge transfer through the junction does not imply that the solvent reaches thermal equilibrium throughout the transport. In our previous work [Kirchberg et al., J. Phys. Chem. Lett. 11, 1729 (2020)], we have determined the nonequilibrium distribution of the solvent where its dynamics, expressed by a friction, is considered in two limiting regimes of fast and slow solvent relaxation. In dependence of the nonequilibrium solvent dynamics, we investigate now the electrical, thermal, and thermoelectric properties of the molecular junction. We show that by suitable tuning of the friction, we can reduce the heat dissipation into the solvent and enhance the heat transfer between the electrodes. Interestingly, we find that the Seebeck coefficient grows significantly by adapting the solvent friction in both regimes. 

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2. Recent advances in hydrotropic solvent systems for lignocellulosic biomass utilization

   https://doi.org/10.1039/D3GC03309K  

   Jeong, Soyeon; Ryu, Jiae; Yang, Qiang; Zhu, J Y; Yoo, Chang Geun (February 2024, Green Chemistry)

   Hydrotropic solvents are a promising solvent in biomass processing due to their unique amphiphilic structure. This review summarizes recent advances in hydrotropic solvent systems with their chemical structure, amphiphilicity, roles, and mechanism. 

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3. A strategy to build high-performance thick electrodes for lithium-ion batteries with enhanced compressive modulus and regulated tortuosity in the phase-inversion process

   https://doi.org/10.1039/D4TA00589A  

   Zhang, Yifan; Xiao, Yaohong; Chen, Lei; Hu, Shan (July 2024, Journal of Materials Chemistry A)

   By tuning the composition of the non-solvent bath used in the non-solvent induced phase inversion process for fabricating thick and low-tortuosity battery electrodes, optimal electrochemical performances and compressive modulus were achieved. 

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4. Integral equation models for solvent in macromolecular crystals

   https://doi.org/10.1063/5.0070869  

   Gray, Jonathon_G; Giambaşu, George_M; Case, David_A; Luchko, Tyler (January 2022, The Journal of Chemical Physics)

   The solvent can occupy up to ∼70% of macromolecular crystals, and hence, having models that predict solvent distributions in periodic systems could improve the interpretation of crystallographic data. Yet, there are few implicit solvent models applicable to periodic solutes, and crystallographic structures are commonly solved assuming a flat solvent model. Here, we present a newly developed periodic version of the 3D-reference interaction site model (RISM) integral equation method that is able to solve efficiently and describe accurately water and ion distributions in periodic systems; the code can compute accurate gradients that can be used in minimizations or molecular dynamics simulations. The new method includes an extension of the Ornstein–Zernike equation needed to yield charge neutrality for charged solutes, which requires an additional contribution to the excess chemical potential that has not been previously identified; this is an important consideration for nucleic acids or any other charged system where most or all the counter- and co-ions are part of the “disordered” solvent. We present several calculations of proteins, RNAs, and small molecule crystals to show that x-ray scattering intensities and the solvent structure predicted by the periodic 3D-RISM solvent model are in closer agreement with the experiment than are intensities computed using the default flat solvent model in the refmac5 or phenix refinement programs, with the greatest improvement in the 2 to 4 Å range. Prospects for incorporating integral equation models into crystallographic refinement are discussed. 

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5. Empirical Model of Solvophobic Interactions in Organic Solvents

   https://doi.org/10.1002/anie.202314962  

   Manzewitsch, Alexander_N; Liu, Hao; Lin, Binzhou; Li, Ping; Pellechia, Perry_J; Shimizu, Ken_D (December 2023, Angewandte Chemie International Edition)

   Abstract An empirical model was developed to predict organic solvophobic effects usingN‐phenylimide molecular balances functionalized with non‐polar alkyl groups. Solution studies and X‐ray crystallography confirmed intramolecular alkyl‐alkyl interactions in theirfoldedconformers. The structural modularity of the balances allowed systematic variation of alkyl group lengths. Control balances were instrumental in isolating weak organic solvophobic effects by eliminating framework solvent‐solute effects. A¹⁹F NMR label enabled analysis across 46 deuterated and non‐deuterated solvent systems. Linear correlations were observed between organic solvophobic effects and solvent cohesive energy density (ced) as well as changes in solvent‐accessible surface areas (SASA). Using these empirical relationships, a model was constructed to predict organic solvophobic interaction energy per unit area for any organic solvent with knowncedvalues. The predicted interaction energies aligned with recent organic solvophobic measurements and literature values for the hydrophobic effect on non‐polar surfaces confirmed the model‘s accuracy and utility. 

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