In this work, the interaction potentials of water molecule with the two-dimensional graphene oxide (GO) surfaces containing epoxy groups have been determined using the M06-2X/6-31g (d,p) level of theory at different orientations and separations and fitted to the Born-Huggins-Meyer (BHM) potential. Good agreements were found between the computed and the well-known OPLS-AA and Dreiding potentials. We have also used some calculated potentials and the well-known models in the molecular dynamics (MD) simulations. Our results showed that some of the calculated force fields for both 2D GO structures almost represent similar results of average number of hydrogen bonds (
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http://dx.doi.org/10.1016/j.jmgm.2024.108862 | DOI Listing |
Environ Sci Technol
January 2025
Shandong Key Laboratory of Water Pollution Control and Resource Reuse, School of Environmental Science and Engineering, Shandong University, Qingdao 266237, P. R. China.
Membrane distillation (MD) efficiently desalinizes and treats high-salinity water as well as addresses the challenges in handling concentrated brines and wastewater. However, silica scaling impeded the effectiveness of MD for treating hypersaline water and wastewater. Herein, the effects of humic acid (HA) on silica scaling behavior during MD are systematically investigated.
View Article and Find Full Text PDFInorg Chem
January 2025
Henan Key Laboratory of Polyoxometalate Chemistry, College of Chemistry and Molecular Sciences, Henan University, Kaifeng, Henan 475004, P. R. China.
Three cases of aminobenzoic acid hybrid polyoxotungstates, Na(HO)[(HPWO) (OCCHNH)]·7HO (), K(HO)[(AsWO)(OCCHNH)]·4HO (), and [(HN(CH)]Na(HO)[(SbWO) (OCCHNH)]·7HO (), were successfully synthesized. This is the first report of the successful assembly of the hexanuclear {XW} (X = HP, As, or Sb) clusters and organic carboxylic acid (para aminobenzoic acid) ligands. All three hybrids feature a common {XW} unit composed of a six-membered {WO} octahedral ring capped by one {XO} trigonal pyramid.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
University of Belgrade - Faculty of Chemistry, Studentski trg 12-16, Belgrade, Serbia.
Using high-level quantum chemical calculations, we predicted a strong O-H⋯C interaction between the apical carbon atoms of pyramidane and its derivatives and water molecules. Analysis of calculated electrostatic potential maps showed that there are areas of strong negative potential above apical carbon atoms in all studied structures. The results of quantum chemical calculations showed that the O-H⋯C interaction between the hydrogen atom of water and the apical carbon atom of pyramidane derivatives with four -CH substituents is unexpectedly strong, Δ = -7.
View Article and Find Full Text PDFMater Horiz
January 2025
Institute of Biomedical Engineering, College of Medicine, Southwest Jiaotong University, Chengdu 610031, China.
Flexible hydrogel sensors have found extensive applications. However, the insufficient sensing sensitivity and the propensity to freeze at low temperatures restrict their use, particularly in frigid conditions. Herein, a multifunctional eutectogel with high transparency, anti-freezing, anti-swelling, adhesive, and self-healing properties is prepared by a one-step photopolymerization of acrylic acid and lauryl methacrylate in a binary solvent comprising water and deep eutectic solvent (DES).
View Article and Find Full Text PDFJ Transl Med
January 2025
Department of Medical Oncology, Division of Life Sciences and Medicine, The First Affiliated Hospital of USTC, University of Science and Technology of China, Anhui Provincial Cancer Hospital, Hefei, 230031, Anhui, China.
Background: Agonistic monoclonal antibodies targeting 4-1BB/CD137 have shown preclinical promise, but their clinical development has been limited by severe liver toxicity or limited efficacy. Therefore, a safe and efficient immunostimulatory molecule is urgently needed for cancer immunotherapy.
Methods: A novel anti-MSLN×4-1BB bispecific antibody (bsAb) was generated via antibody engineering, and its affinity and activity were detected via enzyme-linked immunosorbent assay (ELISA), flow cytometry, and T-cell activation and luciferase reporter assays.
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