Chain architecture effect on static and dynamic properties of unentangled polymers is explored by molecular dynamics simulation and Rouse mode analysis based on graph theory.For open chains,although they generally obe...Chain architecture effect on static and dynamic properties of unentangled polymers is explored by molecular dynamics simulation and Rouse mode analysis based on graph theory.For open chains,although they generally obey ideal scaling in chain dimensions,local structure exhibits nonideal behavior due to the incomplete excluded volume(EV)screening,the reduced mean square internal distance(MSID)can be well described by Wittmer'theory for linear chains and the resulting chain swelling is architecture dependent,i.e.,the more branches a bit stronger swelling.For rings,unlike open chains they are compact in term of global sizes.Due to EV effect and nonconcatenated constraints their local structure exhibits a quite different non-Gaussian behavior from open chains,i.e.,reduced MSID curves do not collapse to a single master curve and fail to converge to a chain-length-independent constant,which makes the direct application of Wittmer's theory to rings quite questionable.Deviation from ideality is further evidenced by limited applicability of Rouse prediction to mode amplitude and relaxation time at high modes as well as the non-constant and mode-dependent scaled Rouse mode amplitudes,while the latter is architecture-dependent and even molecular weight dependent for rings.The chain relaxation time is architecture-dependent,but the same scaling dependence on chain dimensions does hold for all studied architectures.Despite mode orthogonality at static state,the role of cross-correlation in orientation relaxation increases with time and the time-dependent coupling parameter rises faster for rings than open chains even at short time scales it is lower for rings.展开更多
According to some main assumptions in the Rouse Formula,it analyzes the applicability of Rouse distribution in the coastal region.Based on the classical Rouse Formula,the linear form of Rouse Formula and the transport...According to some main assumptions in the Rouse Formula,it analyzes the applicability of Rouse distribution in the coastal region.Based on the classical Rouse Formula,the linear form of Rouse Formula and the transport characteristics of offshore sediment were used to take lnz/h,lnc_(a),c_(a),u,lnu and z/h as the independent variables.The multiple liner regression method was used to analyze the influence of the independent variables on the vertical distribution of sediment concentration.By using the method of significance test,the factors(ln𝑢)that have less influence on sediment concentration among 6 variables were eliminated.The correlation coefficient between the calculated sediment concentration and the measured sediment concentration indicates that the adopted variables can reflect the characteristics of vertical distribution of concentration of fine sediment near shore under complex dynamic conditions.展开更多
基金supported by the National Natural Science Foundation of China(Nos.21790343,21574142,21174154)the National Key Research and Development Program of China(No.2016YFB1100800).
文摘Chain architecture effect on static and dynamic properties of unentangled polymers is explored by molecular dynamics simulation and Rouse mode analysis based on graph theory.For open chains,although they generally obey ideal scaling in chain dimensions,local structure exhibits nonideal behavior due to the incomplete excluded volume(EV)screening,the reduced mean square internal distance(MSID)can be well described by Wittmer'theory for linear chains and the resulting chain swelling is architecture dependent,i.e.,the more branches a bit stronger swelling.For rings,unlike open chains they are compact in term of global sizes.Due to EV effect and nonconcatenated constraints their local structure exhibits a quite different non-Gaussian behavior from open chains,i.e.,reduced MSID curves do not collapse to a single master curve and fail to converge to a chain-length-independent constant,which makes the direct application of Wittmer's theory to rings quite questionable.Deviation from ideality is further evidenced by limited applicability of Rouse prediction to mode amplitude and relaxation time at high modes as well as the non-constant and mode-dependent scaled Rouse mode amplitudes,while the latter is architecture-dependent and even molecular weight dependent for rings.The chain relaxation time is architecture-dependent,but the same scaling dependence on chain dimensions does hold for all studied architectures.Despite mode orthogonality at static state,the role of cross-correlation in orientation relaxation increases with time and the time-dependent coupling parameter rises faster for rings than open chains even at short time scales it is lower for rings.
文摘According to some main assumptions in the Rouse Formula,it analyzes the applicability of Rouse distribution in the coastal region.Based on the classical Rouse Formula,the linear form of Rouse Formula and the transport characteristics of offshore sediment were used to take lnz/h,lnc_(a),c_(a),u,lnu and z/h as the independent variables.The multiple liner regression method was used to analyze the influence of the independent variables on the vertical distribution of sediment concentration.By using the method of significance test,the factors(ln𝑢)that have less influence on sediment concentration among 6 variables were eliminated.The correlation coefficient between the calculated sediment concentration and the measured sediment concentration indicates that the adopted variables can reflect the characteristics of vertical distribution of concentration of fine sediment near shore under complex dynamic conditions.
