A theoretical study on oligopeptide chains of glycine-alanine by density functional theory（DFT） is given in this paper. Raman spectra of the oligopeptide chains are examined. The geometric structures, frontier orbit...A theoretical study on oligopeptide chains of glycine-alanine by density functional theory（DFT） is given in this paper. Raman spectra of the oligopeptide chains are examined. The geometric structures, frontier orbital, energy gap, atomic charge distribution, density of states and chemical activity of the side chain are studied at the B3LYP/6-31G（d） level. Results show that, with the number of residues increasing, vibrations of typical functional groups present Raman frequency shift, and the energy gap is gradually reduced. The HOMO and LUMO focus on the amino and carboxyl at the ends of oligopeptides. It is helpful for oligopeptides to self-assemble into chains. In addition, different residues（glycine or alanine） at the ends of chains result in the even-odd effect of orbital energy in the growth process. The size effects of physical and chemical properties only exist when the oligopeptides are shorter, and the phenomenon disappeared as the chain continues to grow.展开更多
Through improvements on a fully commercial and automatic system measuring frequency andtemperature spectra of the complex elastic, dielectric, and piezoelectric constants of polymerfilms, the precision for measuring c...Through improvements on a fully commercial and automatic system measuring frequency andtemperature spectra of the complex elastic, dielectric, and piezoelectric constants of polymerfilms, the precision for measuring complex dielectric constants achieved 2‰ from original 1%.The complex dielectric constants of PVDF, VDF （95 ）/VF （5）, VDF （52）/TrFE （48） and VDF（47. 5）/TrFE（47. 5）/HeFP （5） over a range of-120-140℃, 10-2-10;Hz were measured bythe described system. The diminution of chain regularity due to 5mol% vinyl fluoride in the chainof PVDF led to disappearing of α-relaxation and increase in T;（3℃） of VDF （95）/VF （5）.Because of the spatial impediment of 5mol% HeFP in copolymer chain, the Curie point of VDF（52）/TrFE（48） decreased by 30℃ and T;by 3℃. The behavior of dielectric relaxation indicatedthat 5mol% vinyl fluoride and HeFP made the relaxation strength of noncrystalline regionreduced, the activation energy of local relaxation increased and the relaxation time prolonged respectively.展开更多
基金Supported by the National Natural Science Foundation of China(No.60878063)the Program from Traditional Chinese Medicine Bureau of Guangdong Province(No.2008233)
文摘A theoretical study on oligopeptide chains of glycine-alanine by density functional theory（DFT） is given in this paper. Raman spectra of the oligopeptide chains are examined. The geometric structures, frontier orbital, energy gap, atomic charge distribution, density of states and chemical activity of the side chain are studied at the B3LYP/6-31G（d） level. Results show that, with the number of residues increasing, vibrations of typical functional groups present Raman frequency shift, and the energy gap is gradually reduced. The HOMO and LUMO focus on the amino and carboxyl at the ends of oligopeptides. It is helpful for oligopeptides to self-assemble into chains. In addition, different residues（glycine or alanine） at the ends of chains result in the even-odd effect of orbital energy in the growth process. The size effects of physical and chemical properties only exist when the oligopeptides are shorter, and the phenomenon disappeared as the chain continues to grow.
文摘Through improvements on a fully commercial and automatic system measuring frequency andtemperature spectra of the complex elastic, dielectric, and piezoelectric constants of polymerfilms, the precision for measuring complex dielectric constants achieved 2‰ from original 1%.The complex dielectric constants of PVDF, VDF （95 ）/VF （5）, VDF （52）/TrFE （48） and VDF（47. 5）/TrFE（47. 5）/HeFP （5） over a range of-120-140℃, 10-2-10;Hz were measured bythe described system. The diminution of chain regularity due to 5mol% vinyl fluoride in the chainof PVDF led to disappearing of α-relaxation and increase in T;（3℃） of VDF （95）/VF （5）.Because of the spatial impediment of 5mol% HeFP in copolymer chain, the Curie point of VDF（52）/TrFE（48） decreased by 30℃ and T;by 3℃. The behavior of dielectric relaxation indicatedthat 5mol% vinyl fluoride and HeFP made the relaxation strength of noncrystalline regionreduced, the activation energy of local relaxation increased and the relaxation time prolonged respectively.
