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Cancer screening is a critical component of the pretransplantation process. However, in patients with deteriorating liver function, the focus may shift towards acquiring a functioning liver, potentially delaying cancer evaluation. A 42-year-old male with primary sclerosing cholangitis (PSC), CTP score C10, and MELD score 19 was evaluated for liver transplantation (LT). Preoperative imaging revealed two lesions in the upper pole of the left kidney, raising concern for malignancy. After discussion at a uro-oncology meeting, the decision was made to resect the lesions post-LT. On postoperative day 5, the patient underwent entero-enterostomy revision and resection of the renal lesions due to melena. Pathological analysis confirmed Burkitt lymphoma/high-grade B-cell lymphoma-NOS. The patient completed four cycles of chemotherapy and remained free of recurrence by the second postoperative year. This case underscores the importance of cancer screening in LT candidates and highlights the need for biopsy when radiologic suspicion arises. Management should be individualized, considering both liver disease severity and malignancy, with a tailored treatment approach. [ABSTRACT FROM AUTHOR]

The irreversibility of anion intercalation‐deintercalation is a fundamental issue in determining the cycling stability of a dual‐ion battery (DIB). In this work, we demonstrate that using a partially fluorinated carbonate solvent can drive a beneficial fluorinated secondary interphase layer formation. Such layer facilitates reversible anion (de−)intercalation processes by impeding solvent molecule co‐intercalation and the associated graphite exfoliation. The enhanced reversibility of anion transport contributes to the overall cycling stability for a Zn‐graphite DIB—a high Coulombic efficiency of 98.5 % after 800 cycles, with an attractive discharge capacity of 156 mAh g−1 and a mid‐point discharge voltage of ≈1.7 V (at 0.1 A g−1). In addition, the formed fluorinated secondary interphase suppresses the self‐discharge behavior, preserving 29 times of the capacity retention rate compared to the battery with a commonly used carbonate solvent, after standing for 24 hours. This work provides a simple and effective strategy for addressing the critical challenges in graphite‐based DIBs and contributes to fundamental understanding to help accelerate their practical application. [ABSTRACT FROM AUTHOR]

The irreversibility of anion intercalation‐deintercalation is a fundamental issue in determining the cycling stability of a dual‐ion battery (DIB). In this work, we demonstrate that using a partially fluorinated carbonate solvent can drive a beneficial fluorinated secondary interphase layer formation. Such layer facilitates reversible anion (de−)intercalation processes by impeding solvent molecule co‐intercalation and the associated graphite exfoliation. The enhanced reversibility of anion transport contributes to the overall cycling stability for a Zn‐graphite DIB—a high Coulombic efficiency of 98.5 % after 800 cycles, with an attractive discharge capacity of 156 mAh g−1 and a mid‐point discharge voltage of ≈1.7 V (at 0.1 A g−1). In addition, the formed fluorinated secondary interphase suppresses the self‐discharge behavior, preserving 29 times of the capacity retention rate compared to the battery with a commonly used carbonate solvent, after standing for 24 hours. This work provides a simple and effective strategy for addressing the critical challenges in graphite‐based DIBs and contributes to fundamental understanding to help accelerate their practical application. [ABSTRACT FROM AUTHOR]

The safety concern arising from flammable liquid electrolytes used in batteries and supercapacitors drives technological advances in solid polymer electrolytes (SPEs) in which flammable organic solvents are absent. However, there is always a trade-off between the ionic conductivity and mechanical properties of SPEs due to the lack of interaction between the ionic liquid and polymer resin. The inadequate understanding of SPEs also limits their future exploitation and applications. Herein, we provide a complete approach to develop a new SPE, consisting of a cation (monomer), anion and hardener from ions–monomers using molecular dynamics (MD) simulations. The results show that the strong solid–liquid interactions between the SPE and graphene electrode lead to a very small gap of ∼5.5 Å between the components of SPE and electrode, resulting in a structured solid-to-liquid interface, which can potentially improve energy storage performance. The results also indicated the critical role of the mobility of free-standing anions in the SPE network to achieve high ionic conductivity for applications requiring fast charge/discharge. In addition, the formations of hardener-depleted regions and cation–anion-poor/rich regions near the uncharged/charged electrode surfaces were observed at the molecular level, providing insights for rationally designing the SPEs to overcome the boundaries for further breakthroughs in energy storage technology. [ABSTRACT FROM AUTHOR]

Poly(phosphazenes)(PZ) are versatile polymers due to their tunable properties that can be tailored for specific applications. Despite extensive experimental research, not all properties are tested, and the list of PZs studied via molecular simulations is limited. Further, a general procedure to generate and test PZ systems is lacking. We present an in situ polymerization procedure developed to make, test, and tune the thermo-mechanical properties of four PZs—poly(dichlorophosphazene)(PZ-DC), poly[bis(2,2,2-trifluoroethoxy)]phosphazene (PZ-TFE), poly(2,2,2-trifluoroethoxy-5,6-diazidohexanoxy) phosphazene (PZ-Azido), and poly(2,2,2-trifluoroethoxy-5,6-dinitratohexanoxy)phosphazene (PZ-Nitrato) via molecular dynamics simulations. The predicted thermo-mechanical properties (i.e., density and glass transition temperature) agreed with experimental values when a direct comparison of PZ systems was possible. This demonstrates the reproducibility and reliability of our procedure which will help understand the behaviour of PZs at the molecular scale. [ABSTRACT FROM AUTHOR]

There has been increasing interest in the emerging ionic thermoelectric materials with huge ionic thermopower. However, it's challenging to selectively tune the thermopower of all-solid-state polymer materials because the transportation of ions in all-solid-state polymers is much more complex than those of liquid-dominated gels. Herein, this work provides all-solid-state polymer materials with a wide tunable thermopower range (+20~−6 mV K−1), which is different from previously reported gels. Moreover, the mechanism of p-n conversion in all-solid-state ionic thermoelectric polymer material at the atomic scale was presented based on the analysis of Eastman entropy changes by molecular dynamics simulation, which provides a general strategy for tuning ionic thermopower and is beneficial to understand the fundamental mechanism of the p-n conversion. Furthermore, a self-powered ionic thermoelectric thermal sensor fabricated by the developed p- and n-type polymers demonstrated high sensitivity and durability, extending the application of ionic thermoelectric materials. Though high ionic thermopower and p-n conversion has been realized in liquid ionic thermoelectric materials, achieving similar performance in solid-state polymer materials remains a challenge. Here, the authors report all-solid-state thermoelectric polymer composites with tunable ionic thermopower. [ABSTRACT FROM AUTHOR]

Transformation of supramolecular chiral assemblies into covalent polymers integrates characteristics of supramolecular chemistry together with covalent entities, leading to fabrication of covalent chiral materials through versatile supramolecular chiral assemblies. Here, we report supramolecular assembly of an amphiphilic dendronized 10,12-pentacosadiynoic amide (PCDA) in aqueous solutions to form twisted ribbons, which were transferred into covalent dendronized polydiacetylenes (PDAs) via photopolymerization. These supramolecular dendronized PCDA and the corresponding covalent dendronized PDAs showed unprecedent thermoresponsive properties. The thermally-induced dehydration and aggregations tuned reversibly their chiralities, which can be visually inspected through colour changes. [ABSTRACT FROM AUTHOR]

The conjugation of hydrophilic low‐fouling polymers to therapeutic molecules and particles is an effective approach to improving their aqueous stability, solubility, and pharmacokinetics. Recent concerns over the immunogenicity of poly(ethylene glycol) has highlighted the importance of identifying alternative low fouling polymers. Now, a new class of synthetic water‐soluble homo‐fluoropolymers are reported with a sulfoxide side‐chain structure. The incorporation of fluorine enables direct imaging of the homopolymer by 19F MRI, negating the need for additional synthetic steps to attach an imaging moiety. These self‐reporting fluoropolymers show outstanding imaging sensitivity and remarkable hydrophilicity, and as such are a new class of low‐fouling polymer for bioconjugation and in vivo tracking. [ABSTRACT FROM AUTHOR]

The conjugation of hydrophilic low‐fouling polymers to therapeutic molecules and particles is an effective approach to improving their aqueous stability, solubility, and pharmacokinetics. Recent concerns over the immunogenicity of poly(ethylene glycol) has highlighted the importance of identifying alternative low fouling polymers. Now, a new class of synthetic water‐soluble homo‐fluoropolymers are reported with a sulfoxide side‐chain structure. The incorporation of fluorine enables direct imaging of the homopolymer by 19F MRI, negating the need for additional synthetic steps to attach an imaging moiety. These self‐reporting fluoropolymers show outstanding imaging sensitivity and remarkable hydrophilicity, and as such are a new class of low‐fouling polymer for bioconjugation and in vivo tracking. [ABSTRACT FROM AUTHOR]

A common strategy to enhance the fibre-to-matrix adhesion of carbon fibres is to increase the surface polarity using extensive and harsh oxidation techniques. In this work, we use a novel and scalable strategy to significantly increase the hydrophobicity of carbon fibres without any sacrifice in the fibres' physical properties and demonstrate simultaneous increases to the fibre-to-matrix adhesion (59–216%). These findings contradict the commonly accepted paradigm of high fibre polarity correlating to increased interfacial adhesion. We demonstrate the ability to covalently modify the surface of carbon fibres through electrochemical reduction of nitroaryldiazonium salts to generate perfluorinated alkyl radicals. Surface modification was confirmed by XPS, ATRIR, and TEM. The surfaces produced are highly hydrophobic, though this may be mitigated through the reduction of nitro groups to amines, or increased through the accumulative effects of perfluoroalkyl chains and nitro groups (WCA ranges from 99.9 ± 0.4° up to 135.5 ± 0.2°, versus pristine fibre 98.4 ± 0.6°). Hydrophobic fibres functionalized only with perfluoroalkyl groups were stable to both acidic (pH 1) and basic (pH 12) environments. All surface chemistries demonstrated comparable or improved interfacial shear strength and these results correlated well with calculated values of interfacial shear stress, determined via molecular dynamics simulations. [ABSTRACT FROM AUTHOR]

This paper presents investigations into the use of ionic liquids as sizing agents for carbon fibers in epoxy matrices. A variety of aqueous ionic liquid solutions was employed as the sizing bath, at concentrations relevant to industry standards. Of the ionic liquids used, the widely available and inexpensive BmimCl was found to give the optimal fiber-to-matrix adhesion improvements of 250% relative to control fibers in epoxy, and 66% improvement in polypropylene. Molecular dynamics simulations suggest that the diffusion of the ionic liquids into the polymer phase accompanied by self-agglomeration generates a plasticised interphase resulting in high shear tolerant materials. [ABSTRACT FROM AUTHOR]

The normalised polarity ENT and Kamlet–Taft parameters of recently described solvate ionic liquids, composed of lithium bis(trifluoromethyl)sulfonimide (LiTFSI) in tri- (G3TFSI) or tetraglyme (G4TFSI) have been determined and compared to the parent glyme (G3 and G4). We show that these solvate ionic liquids have a high polarity (G3TFSI, (ENT) = 1.03; G4TFSI, (ENT) = 1.03) and display very high electron pair accepting characteristics (G3TFSI, α = 1.32; G4TFSI, α = 1.35). Molecular dynamics simulations suggest that the chelated lithium cation is responsible for this observation. The relatively small hydrogen bond acceptor (β) values for these systems (G3TFSI, β = 0.41; G4TFSI, β = 0.37) are thought to be due primarily to the TFSI anion, which is supplemented slightly by the glyme oxygen atom. In addition, these solvate ionic liquids are found to have a high polarisability (G3TFSI, π* = 0.94; G4TFSI, π* = 0.90). [ABSTRACT FROM AUTHOR]

We investigated the interfacial properties of symmetric ternary An/AmBm/Bn and An/Am/2BmAm/2/Bn polymeric blends by means of dissipative particle dynamics (DPD) simulations. We systematically analyzed the effects of composition, chain length, and concentration of the copolymers on the interfacial tensions, interfacial widths, and the structures of each polymer component in the blends. Our simulations show that: (i) the efficiency of the copolymers in reducing the interfacial tension is highly dependent on their compositions. The triblock copolymers are more effective in reducing the interfacial tension compared to that of the diblock copolymers at the same chain length and concentration; (ii) the interfacial tension of the blends increases with increases in the triblock copolymer chain length, which indicates that the triblock copolymers with a shorter chain length exhibit a better performance as the compatibilizers compared to that of their counterparts with longer chain lengths; and (iii) elevating the triblock copolymer concentration can promote copolymer enrichment at the center of the interface, which enlarges the width of the phase interfaces and reduces the interfacial tension. These findings illustrate the correlations between the efficiency of copolymer compatibilizers and their detailed molecular parameters. [ABSTRACT FROM AUTHOR]

Recently, a new generation of polymerised ionic liquids with high thermal stability and good mechanical performances has been designed through novel and versatile cycloaliphatic epoxy-functionalised ionic liquids (CEILs). From these first promising results and unexplored chemical structures in terms of final properties of the PILs, a computational approach based on molecular dynamics simulations has been developed to generate polymer models and predict the thermo–mechanical properties (e.g., glass transition temperature and Young's modulus) of experimentally investigated CEILs for producing multi-functional polymer materials. Here, a completely reproducible and reliable computational protocol is provided to design, test and tune poly(ionic liquids) based on epoxidised ionic liquid monomers for future multi-functional thermoset polymers. [ABSTRACT FROM AUTHOR]

In this work, we investigate the effect of the cation structure on the structure and dynamics of the electrode–electrolyte interface using molecular dynamics simulations. A constant potential method is used to capture the behaviour of 1-ethyl-3-methylimidazolium bis (trifluoromethane)sulfonimide ([C 2 mim][NTf 2 ]) and butyltrimethylammonium bis(trifluoromethane) sulfonimide ([N 4 , 1 , 1 , 1 ][NTf 2 ]) ionic liquids at varying potential differences applied across the supercapacitor. We find that the details of the structure in the electric double layer and the dynamics differ significantly, yet the charge profile and capacitance do not vary greatly. For the systems considered, charging results in the rearrangement and reorientation of ions within ∼1 nm of the electrode rather than the diffusion of ions to/from the bulk region. This occurs on timescales of O (10 ns) for the ionic liquids considered, and depends on the viscosity of the fluid. [ABSTRACT FROM AUTHOR]

Correction for 'Determination of Kamlet–Taft parameters for selected solvate ionic liquids' by Daniel J. Eyckens et al., Phys. Chem. Chem. Phys., 2016, 18, 13153–13157. [ABSTRACT FROM AUTHOR]