Benzoxazine resin,being a new type of phenolic resin deve-loped to overcome the shortcomings of traditional phenolic resins,has been synthesized from phenol,formaldehyde and amine,and does not require solvent eliminat...Benzoxazine resin,being a new type of phenolic resin deve-loped to overcome the shortcomings of traditional phenolic resins,has been synthesized from phenol,formaldehyde and amine,and does not require solvent elimination or monomer purification to obtain a relatively clean precursor.It has potential application in the field of aerospace due to its low expansion coefficient,high weather resistance,high carbon yield,good mechanical strength,and excellent ablation resistance[1].It can be mixed with various other resins or polymers to produce new resins with a broad range of applications[2-3].展开更多
The depletion potential between two colloid particles immersed in a hydrogen bonding fluid has been investigated by density functional theory. The study is motivated by the wide applications of hydrogen bonding fluids...The depletion potential between two colloid particles immersed in a hydrogen bonding fluid has been investigated by density functional theory. The study is motivated by the wide applications of hydrogen bonding fluids in the field of colloid science, and the effects of relevant factors on the depletion potential and depletion force between colloid particles have been studied. These factors include the size ratio of the colloid particle to the fluid molecule, the bulk density of the fluid, the functionality (the number of proton acceptors a and proton donors d) and hydrogen bonding strength as well as the colloid-fluid interaction energy. By comparing the depletion potential calculated under various conditions, it is shown that the effects of these factors on the depletion potential are very significant, and in particular in regulating the depletion force and its range.展开更多
MD simulation study of several peptides including a polyalanine,a helix(pdb:2I9M),and a leucine zipper were carried out to investigate hydrogen bond energetics using dynamic polarized protein-specific charge(DPPC)to a...MD simulation study of several peptides including a polyalanine,a helix(pdb:2I9M),and a leucine zipper were carried out to investigate hydrogen bond energetics using dynamic polarized protein-specific charge(DPPC)to account for the polarization effect in protein dynamics.Results show that the backbone hydrogen-bond strength is generally correlated with its specific local electrostatic environment,measured by the number of water molecules near the hydrogen bond in the first solvation shell.The correlation coefficient is found to be 0.89,0.78,and 0.80,respectively,for polyalanine,2I9M protein,and leucine zipper.In the polyalanine,the energies of the backbone hydrogen bonds are very similar to each other due to their similar local electrostatic environment.The current study helps demonstrate and support the understanding that hydrogen bonds are stronger in a hydrophobic surrounding than in a hydrophilic one.For comparison,the result from simulation using standard force field shows a much weaker correlation between hydrogen bond energy and local electrostatic environment due to the lack of polarization effect in the force field.展开更多
基金Supported by Shanghai Aerospace Science and Technology Innovation Fund Project (SAST 2022-097)。
文摘Benzoxazine resin,being a new type of phenolic resin deve-loped to overcome the shortcomings of traditional phenolic resins,has been synthesized from phenol,formaldehyde and amine,and does not require solvent elimination or monomer purification to obtain a relatively clean precursor.It has potential application in the field of aerospace due to its low expansion coefficient,high weather resistance,high carbon yield,good mechanical strength,and excellent ablation resistance[1].It can be mixed with various other resins or polymers to produce new resins with a broad range of applications[2-3].
基金supported by the National Natural Science Foundation of China (20873035)
文摘The depletion potential between two colloid particles immersed in a hydrogen bonding fluid has been investigated by density functional theory. The study is motivated by the wide applications of hydrogen bonding fluids in the field of colloid science, and the effects of relevant factors on the depletion potential and depletion force between colloid particles have been studied. These factors include the size ratio of the colloid particle to the fluid molecule, the bulk density of the fluid, the functionality (the number of proton acceptors a and proton donors d) and hydrogen bonding strength as well as the colloid-fluid interaction energy. By comparing the depletion potential calculated under various conditions, it is shown that the effects of these factors on the depletion potential are very significant, and in particular in regulating the depletion force and its range.
基金supported by the National Natural Science Foundation of China(11147026,31200545,21003048,21173082,11274206,21390411,21433004)the National Basic Research Program of China(2013CB933800)the Supercomputer Center of East China Normal University for CPU time support
文摘MD simulation study of several peptides including a polyalanine,a helix(pdb:2I9M),and a leucine zipper were carried out to investigate hydrogen bond energetics using dynamic polarized protein-specific charge(DPPC)to account for the polarization effect in protein dynamics.Results show that the backbone hydrogen-bond strength is generally correlated with its specific local electrostatic environment,measured by the number of water molecules near the hydrogen bond in the first solvation shell.The correlation coefficient is found to be 0.89,0.78,and 0.80,respectively,for polyalanine,2I9M protein,and leucine zipper.In the polyalanine,the energies of the backbone hydrogen bonds are very similar to each other due to their similar local electrostatic environment.The current study helps demonstrate and support the understanding that hydrogen bonds are stronger in a hydrophobic surrounding than in a hydrophilic one.For comparison,the result from simulation using standard force field shows a much weaker correlation between hydrogen bond energy and local electrostatic environment due to the lack of polarization effect in the force field.
