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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. Characterization, Performance, and Toxicological Assessment of Polysulfone-Sulfonated Polyether Ether Ketone Membranes for Water Separation Applications

   https://doi.org/10.3390/membranes15030087  

   Yousaf, Muhammad Usman; Madeo_Cortarelli, Lucca; Jebet, Nerissa I; Unrine, Jason M; Aich, Nirupam; Tsyusko, Olga V; Escobar, Isabel C (March 2025, Membranes)

   The removal of small molecular weight charged compounds from aqueous solutions using membrane remains a challenge. In this study, polysulfone (PSf)- and sulfonated polyether ether ketone (SPEEK)-based membranes were fabricated via non-solvent induced phase separation process (NIPS) using N-Methyl-2-Pyrrolidone (NMP) as solvent and water as non-solvent. Membranes were characterized structurally and morphologically, followed by toxicity assessment conducted before and after filtration, both with and without annealing at various pH values to evaluate potential leaching of trapped solvent from the membrane pores. Additionally, membrane performance was characterized using binary mixtures of cationic and anionic dyes. The results demonstrated selective filtration behavior, with cationic dyes being preferentially rejected due to size exclusion and electrostatic interactions. Additionally, a key focus of this work was the investigation of solvent leaching, framed within a Safe(r)-by-Design (SbD) approach aimed at enhancing functional performance while minimizing environmental toxicity. Toxicity assessments using a model organism, a nematode Caenorhabditis elegans, revealed that annealing reduced solvent leaching and thus permeate toxicity, particularly at neutral pH values, by facilitating trapped solvent release prior to membrane use. These findings provide insights for the importance of including an SbD approach during membrane casting to fabricate membranes with desirable properties while minimizing toxicity. 

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5. 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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