Research on Crosslinking Mechanism of PET and N100 System and Compatibility with Plasticizers
Charge distributions of binder ethylene oxide-tetrahydrofuran co-polyether (PET) and crosslinking agent isocyanate Desmodur (N100) were calculated based on density function theory through Materials Studio 5.5 software,and the crosslinking mechanism of PET/N 100 blend was analyzed.The crosslinking of PET and N 100 are nucleophilic addition reaction of carbonyl C=O in N100 and hydroxyl OH of PET polymer and rearrangement process of double bond C=N and hydroxyl groups.Crosslinking process of PET/N100 crosslinking system and its compatibility with plasticizers NG,NG/DEGDN,NG/BTTN were studied by molecular dynamics(MD) method,such as density,hydrogen bond,mechanical properties and solubility parameter,etc.Results indicate that with PET/N100 blend being crosslinked,the density rises and the solubility parameter decreases.As for the micro structure,hydrogen bond of PET and N100 is helpful to promote the processing of the crosslinking.Mechanical properties (tensile modulus,bulk modulus and shear modulus) of PET being crosslinked are improved.Possion s ratio value indicates that crosslinked PET exhibites rubbery state.The solubility parameters demonstrated the immiscible between binders PET,PET/N100 and plasticizers.The compatibility of binder and plasticizers are partially miscible by experiment due to crosslinked network and stronger hydrogen.Above results agree well with experimental results.
PET/N100 Crosslinking Plasticizers Compatibility Density Function Theory Molecular Dynamics
Lan Yanhua Li Dinghua Zhai Jinxian Qu Zhengyang Yang Rongjie
School of Materials Science and Engineering of Beijing Institute of Technology, Beijing 100081, China
国际会议
南京
英文
397-413
2012-05-13（万方平台首次上网日期，不代表论文的发表时间）