The self-assembly of the linear rod-coil multiblock copolymers is studied by applying self-consistent-field lattice techniques in a three-dimensional （3D） space. Compared to the copolymer with one rod, the copolymer...The self-assembly of the linear rod-coil multiblock copolymers is studied by applying self-consistent-field lattice techniques in a three-dimensional （3D） space. Compared to the copolymer with one rod, the copolymer with more rods （mrod≥ 2） exhibits rich order-order phase transitions with increasing temperature, where the ordered morphology changes from strips to perforated lamellae and finally to lamellae. In addition, taking the copolymer with mrod = 2 as a representative, we fiarther study the effects of the volume fractions of the rods, the spacer coils and the end coils on the phase behaviors respectively, by which the detailed self-assembled mechanism of the linear rod-coil multiblock copolymers is revealed. Our results are expected to provide guidance for the design of the rod-coil materials.展开更多
Stretching polymer in fluid flow is a vital process for studying and utilizing the physical properties of these molecules,such as DNA linearization in nanofluidic channels.We studied the role of hydrodynamic interacti...Stretching polymer in fluid flow is a vital process for studying and utilizing the physical properties of these molecules,such as DNA linearization in nanofluidic channels.We studied the role of hydrodynamic interactions(His)in stretching a free star polymer in Poiseuille flow through a tube using mesoscale hydrodynamic simulations.As increasing the flow strength,star polymers migrate toward the centerline of tube due to His,whereas toward the tube wall in the absence of His.By analyzing the end monomer distribution and the perturbed flow around the star polymer,we found that the polymer acts like a shield against the flow,leading to additional hydrodynamic drag forces that compress the arm chains in the front of the star center toward the tube axis and lift the arm chai ns at the back toward the tube wall.The balanced hydrodynamic forces freeze the polymer into a trumpet structure,where the arm chains maintain a steady strongly stretched state at high flow strength.In contrast,the polymer displays remarkably large conformational change when switching off His.Our simulation results explained the coupling between His and the structure of star polymers in Poiseuille flow.展开更多
We adopt Langevin dynamics to explore the stress-structure relationship of telechelic reversible associating polymer gel during startup shear flow, with shear strengths varying from Wi=12.6 to Wi=12640. At weak shear ...We adopt Langevin dynamics to explore the stress-structure relationship of telechelic reversible associating polymer gel during startup shear flow, with shear strengths varying from Wi=12.6 to Wi=12640. At weak shear flow Wi=12.6, the shear stress proportionally increases with shear strain at short times, followed by a strain hardening behavior and then passes through a maximum(σmax, γmax) and finally decreases until it reaches the steady state. During the evolution of stress, the gel network is only slightly broken and essentially maintains its framework, and the strain hardening behavior originates from the excessive stretching of chains. On the other hand, the stress-strain curve at intermediate shear flow Wi=505.6 shows two differences from that at Wi=12.6, namely, the absence of strain hardening and a dramatic increase of stress at large strains,which is caused by the rupture of gel network at small strains and the network recovery at large strains, respectively. Finally, at very strong shear flow Wi=6319.7, the gel network is immediately broken by shear flow and the stress-strain curve exhibits similar behaviors to those of classical polymeric liquids.展开更多
The tumbling dynamics of individual absorbed polymer chains in shear flow is studied by employing multi-particle collision dynamics simulation techniques combined with molecular dynamics simulations.We find that the d...The tumbling dynamics of individual absorbed polymer chains in shear flow is studied by employing multi-particle collision dynamics simulation techniques combined with molecular dynamics simulations.We find that the dependence of tumbling frequencies on shear rate is independent of both adsorption strength and surface corrugate.展开更多
基金supported by the National Natural Science Foundation of China (Nos. 20804047, 20774096 and 20734003)Programs and the Fund for Creative Research Groups (No. 50921062)subsidized by the Special Funds for National Basic Research Program of China (Nos. 2009CB930100, 2010CB631100)
文摘The self-assembly of the linear rod-coil multiblock copolymers is studied by applying self-consistent-field lattice techniques in a three-dimensional （3D） space. Compared to the copolymer with one rod, the copolymer with more rods （mrod≥ 2） exhibits rich order-order phase transitions with increasing temperature, where the ordered morphology changes from strips to perforated lamellae and finally to lamellae. In addition, taking the copolymer with mrod = 2 as a representative, we fiarther study the effects of the volume fractions of the rods, the spacer coils and the end coils on the phase behaviors respectively, by which the detailed self-assembled mechanism of the linear rod-coil multiblock copolymers is revealed. Our results are expected to provide guidance for the design of the rod-coil materials.
基金supported by the National Natural Science Foundation of China(Nos.21574134,21774127,21790342,and 21504093)the Key Research Program of Frontier Sciences,CAS(No.QYZDY-SSW-SLH027).
文摘Stretching polymer in fluid flow is a vital process for studying and utilizing the physical properties of these molecules,such as DNA linearization in nanofluidic channels.We studied the role of hydrodynamic interactions(His)in stretching a free star polymer in Poiseuille flow through a tube using mesoscale hydrodynamic simulations.As increasing the flow strength,star polymers migrate toward the centerline of tube due to His,whereas toward the tube wall in the absence of His.By analyzing the end monomer distribution and the perturbed flow around the star polymer,we found that the polymer acts like a shield against the flow,leading to additional hydrodynamic drag forces that compress the arm chains in the front of the star center toward the tube axis and lift the arm chai ns at the back toward the tube wall.The balanced hydrodynamic forces freeze the polymer into a trumpet structure,where the arm chains maintain a steady strongly stretched state at high flow strength.In contrast,the polymer displays remarkably large conformational change when switching off His.Our simulation results explained the coupling between His and the structure of star polymers in Poiseuille flow.
基金financially supported by the National Natural Science Foundation of China (Nos. 21873092, 21774127,21790341, 21790342)the Key Research Program of Frontier Sciences+1 种基金CAS (No. QYZDY-SSW-SLH027)the Jilin Provincial science and technology development program (No.20190103115JH)。
文摘We adopt Langevin dynamics to explore the stress-structure relationship of telechelic reversible associating polymer gel during startup shear flow, with shear strengths varying from Wi=12.6 to Wi=12640. At weak shear flow Wi=12.6, the shear stress proportionally increases with shear strain at short times, followed by a strain hardening behavior and then passes through a maximum(σmax, γmax) and finally decreases until it reaches the steady state. During the evolution of stress, the gel network is only slightly broken and essentially maintains its framework, and the strain hardening behavior originates from the excessive stretching of chains. On the other hand, the stress-strain curve at intermediate shear flow Wi=505.6 shows two differences from that at Wi=12.6, namely, the absence of strain hardening and a dramatic increase of stress at large strains,which is caused by the rupture of gel network at small strains and the network recovery at large strains, respectively. Finally, at very strong shear flow Wi=6319.7, the gel network is immediately broken by shear flow and the stress-strain curve exhibits similar behaviors to those of classical polymeric liquids.
基金supported by the National Natural Science Foundation of China (No. 21274153)
文摘The tumbling dynamics of individual absorbed polymer chains in shear flow is studied by employing multi-particle collision dynamics simulation techniques combined with molecular dynamics simulations.We find that the dependence of tumbling frequencies on shear rate is independent of both adsorption strength and surface corrugate.
