Density functional theory （DFT） approach has been applied for the analysis of the bond between the [（H20）2] and the [M（gly）2] fragments in a series of trans and cis [M（gly）2[（H20）2] complexes. For comparativ...Density functional theory （DFT） approach has been applied for the analysis of the bond between the [（H20）2] and the [M（gly）2] fragments in a series of trans and cis [M（gly）2[（H20）2] complexes. For comparative purpose, both relativistic and non-relativistic calculations have been performed. The nature of the interaction between the [（H20）2] and [M（gly）2] fragments was investigated using energy decomposition analysis, Hirshfeld atomic charge variation, molecular orbital considerations and bond order decomposition analysis, respectively. Results reveal that the [（H20）：]-[M（gly）2] interaction lies from the hydrogen bridge interaction between these fragments. The strength of the bonding increases in the order Ni2＋ 〉 Pd2＋ 〉 Pt2＋ while the relativistic correction tends to strengthen the [（H2O）2---[M（gly）2] bond in the order Ni 〈 Pd 〈 Pt.展开更多
Non-absorbed macromolecular binders as sequestrants for phosphate ions offer an effective approach to treat hyperphosphatemia in ESRD （end-stage renal disease） patients. RenaGel has been an example with remarkable s...Non-absorbed macromolecular binders as sequestrants for phosphate ions offer an effective approach to treat hyperphosphatemia in ESRD （end-stage renal disease） patients. RenaGel has been an example with remarkable success of a polymer synthesized to prevent the absorption of dietary phosphate for ESRD patients. Electrostatic interaction is the primary driving force for complexation of phosphate-based anions with these amino groups in the polymer backbone. Chitosan is a deacetylation product of chitin, which is the structural element in the exoskeleton of crustaceans and cell walls of fungi. The amino groups in the backbone give the phosphate binding ability to chitosan. This article has demonstrated that chitosan exhibited a phosphate binding effect indeed. Thus, it has potential applications in environmental management and wastewater treatment, as well as treatment of hyperphosphatemia patients.展开更多
Theoretical physics foretells that ＂strain engineering＂ of graphene could hold the key to finding treasures still hidden in two-dimensional （2D） condensed matter physics and commercializing graphene-based devices....Theoretical physics foretells that ＂strain engineering＂ of graphene could hold the key to finding treasures still hidden in two-dimensional （2D） condensed matter physics and commercializing graphene-based devices. However, to produce strained graphene in large quantities is not an easy task by any means. Here, we demonstrate that thermal annealing of graphene placed on various substrates could be a surprisingly simple method for preparing strained graphene with a large area. We found that enhanced graphene-substrate interfacial adhesion plays a critical role in developing strained graphene. Creative device architectures that consider the thermal mismatch between graphene and the target substrate could enable the resulting strain to be intentionally tailored. We believe that our proposed method could suggest a shortcut to realization of graphene straintronics.展开更多
文摘Density functional theory （DFT） approach has been applied for the analysis of the bond between the [（H20）2] and the [M（gly）2] fragments in a series of trans and cis [M（gly）2[（H20）2] complexes. For comparative purpose, both relativistic and non-relativistic calculations have been performed. The nature of the interaction between the [（H20）2] and [M（gly）2] fragments was investigated using energy decomposition analysis, Hirshfeld atomic charge variation, molecular orbital considerations and bond order decomposition analysis, respectively. Results reveal that the [（H20）：]-[M（gly）2] interaction lies from the hydrogen bridge interaction between these fragments. The strength of the bonding increases in the order Ni2＋ 〉 Pd2＋ 〉 Pt2＋ while the relativistic correction tends to strengthen the [（H2O）2---[M（gly）2] bond in the order Ni 〈 Pd 〈 Pt.
文摘Non-absorbed macromolecular binders as sequestrants for phosphate ions offer an effective approach to treat hyperphosphatemia in ESRD （end-stage renal disease） patients. RenaGel has been an example with remarkable success of a polymer synthesized to prevent the absorption of dietary phosphate for ESRD patients. Electrostatic interaction is the primary driving force for complexation of phosphate-based anions with these amino groups in the polymer backbone. Chitosan is a deacetylation product of chitin, which is the structural element in the exoskeleton of crustaceans and cell walls of fungi. The amino groups in the backbone give the phosphate binding ability to chitosan. This article has demonstrated that chitosan exhibited a phosphate binding effect indeed. Thus, it has potential applications in environmental management and wastewater treatment, as well as treatment of hyperphosphatemia patients.
文摘Theoretical physics foretells that ＂strain engineering＂ of graphene could hold the key to finding treasures still hidden in two-dimensional （2D） condensed matter physics and commercializing graphene-based devices. However, to produce strained graphene in large quantities is not an easy task by any means. Here, we demonstrate that thermal annealing of graphene placed on various substrates could be a surprisingly simple method for preparing strained graphene with a large area. We found that enhanced graphene-substrate interfacial adhesion plays a critical role in developing strained graphene. Creative device architectures that consider the thermal mismatch between graphene and the target substrate could enable the resulting strain to be intentionally tailored. We believe that our proposed method could suggest a shortcut to realization of graphene straintronics.
