Atomistic Simulation of Flow-Induced Microphase Separation and Crystallization of an Entangled Polyethylene Melt Undergoing Uniaxial Elongational Flow and the Role of Kuhn Segment Extension
Atomistic simulations of the linear, entangled polyethylene C H melt undergoing steady-state and startup conditions of uniaxial elongational flow (UEF) over a wide range of flow strength were performed using a united-atom model for the atomic interactions between the methylene groups constituting th...
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Published in | Polymers Vol. 15; no. 8; p. 1831 |
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Language | English |
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Abstract | Atomistic simulations of the linear, entangled polyethylene C
H
melt undergoing steady-state and startup conditions of uniaxial elongational flow (UEF) over a wide range of flow strength were performed using a united-atom model for the atomic interactions between the methylene groups constituting the polymer macromolecules. Rheological, topological, and microstructural properties of these nonequilibrium viscoelastic materials were computed as functions of strain rate, focusing on regions of flow strength where flow-induced phase separation and flow-induced crystallization were evident. Results of the UEF simulations were compared with those of prior simulations of planar elongational flow, which revealed that uniaxial and planar flows exhibited essentially a universal behavior, although over strain rate ranges that were not completely equivalent. At intermediate flow strength, a purely configurational microphase separation was evident that manifested as a bicontinuous phase composed of regions of highly stretched molecules that enmeshed spheroidal domains of relatively coiled chains. At high flow strength, a flow-induced crystallization (FIC) occurred, producing a semicrystalline material possessing a high degree of crystallinity and primarily a monoclinic lattice structure. This FIC phase formed at a temperature (450 K) high above the quiescent melting point (≈400 K) and remained stable after cessation of flow for temperature at or below 435 K. Careful examination of the Kuhn segments constituting the polymer chains revealed that the FIC phase only formed once the Kuhn segments had become essentially fully extended under the UEF flow field. Thermodynamic properties such as the heat of fusion and heat capacity were estimated from the simulations and found to compare favorably with experimental values. |
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AbstractList | Atomistic simulations of the linear, entangled polyethylene C1000H2002 melt undergoing steady-state and startup conditions of uniaxial elongational flow (UEF) over a wide range of flow strength were performed using a united-atom model for the atomic interactions between the methylene groups constituting the polymer macromolecules. Rheological, topological, and microstructural properties of these nonequilibrium viscoelastic materials were computed as functions of strain rate, focusing on regions of flow strength where flow-induced phase separation and flow-induced crystallization were evident. Results of the UEF simulations were compared with those of prior simulations of planar elongational flow, which revealed that uniaxial and planar flows exhibited essentially a universal behavior, although over strain rate ranges that were not completely equivalent. At intermediate flow strength, a purely configurational microphase separation was evident that manifested as a bicontinuous phase composed of regions of highly stretched molecules that enmeshed spheroidal domains of relatively coiled chains. At high flow strength, a flow-induced crystallization (FIC) occurred, producing a semicrystalline material possessing a high degree of crystallinity and primarily a monoclinic lattice structure. This FIC phase formed at a temperature (450 K) high above the quiescent melting point (≈400 K) and remained stable after cessation of flow for temperature at or below 435 K. Careful examination of the Kuhn segments constituting the polymer chains revealed that the FIC phase only formed once the Kuhn segments had become essentially fully extended under the UEF flow field. Thermodynamic properties such as the heat of fusion and heat capacity were estimated from the simulations and found to compare favorably with experimental values. Atomistic simulations of the linear, entangled polyethylene C 1000 H 2002 melt undergoing steady-state and startup conditions of uniaxial elongational flow (UEF) over a wide range of flow strength were performed using a united-atom model for the atomic interactions between the methylene groups constituting the polymer macromolecules. Rheological, topological, and microstructural properties of these nonequilibrium viscoelastic materials were computed as functions of strain rate, focusing on regions of flow strength where flow-induced phase separation and flow-induced crystallization were evident. Results of the UEF simulations were compared with those of prior simulations of planar elongational flow, which revealed that uniaxial and planar flows exhibited essentially a universal behavior, although over strain rate ranges that were not completely equivalent. At intermediate flow strength, a purely configurational microphase separation was evident that manifested as a bicontinuous phase composed of regions of highly stretched molecules that enmeshed spheroidal domains of relatively coiled chains. At high flow strength, a flow-induced crystallization (FIC) occurred, producing a semicrystalline material possessing a high degree of crystallinity and primarily a monoclinic lattice structure. This FIC phase formed at a temperature (450 K) high above the quiescent melting point (≈400 K) and remained stable after cessation of flow for temperature at or below 435 K. Careful examination of the Kuhn segments constituting the polymer chains revealed that the FIC phase only formed once the Kuhn segments had become essentially fully extended under the UEF flow field. Thermodynamic properties such as the heat of fusion and heat capacity were estimated from the simulations and found to compare favorably with experimental values. Atomistic simulations of the linear, entangled polyethylene C H melt undergoing steady-state and startup conditions of uniaxial elongational flow (UEF) over a wide range of flow strength were performed using a united-atom model for the atomic interactions between the methylene groups constituting the polymer macromolecules. Rheological, topological, and microstructural properties of these nonequilibrium viscoelastic materials were computed as functions of strain rate, focusing on regions of flow strength where flow-induced phase separation and flow-induced crystallization were evident. Results of the UEF simulations were compared with those of prior simulations of planar elongational flow, which revealed that uniaxial and planar flows exhibited essentially a universal behavior, although over strain rate ranges that were not completely equivalent. At intermediate flow strength, a purely configurational microphase separation was evident that manifested as a bicontinuous phase composed of regions of highly stretched molecules that enmeshed spheroidal domains of relatively coiled chains. At high flow strength, a flow-induced crystallization (FIC) occurred, producing a semicrystalline material possessing a high degree of crystallinity and primarily a monoclinic lattice structure. This FIC phase formed at a temperature (450 K) high above the quiescent melting point (≈400 K) and remained stable after cessation of flow for temperature at or below 435 K. Careful examination of the Kuhn segments constituting the polymer chains revealed that the FIC phase only formed once the Kuhn segments had become essentially fully extended under the UEF flow field. Thermodynamic properties such as the heat of fusion and heat capacity were estimated from the simulations and found to compare favorably with experimental values. Atomistic simulations of the linear, entangled polyethylene C[sub.1000]H[sub.2002] melt undergoing steady-state and startup conditions of uniaxial elongational flow (UEF) over a wide range of flow strength were performed using a united-atom model for the atomic interactions between the methylene groups constituting the polymer macromolecules. Rheological, topological, and microstructural properties of these nonequilibrium viscoelastic materials were computed as functions of strain rate, focusing on regions of flow strength where flow-induced phase separation and flow-induced crystallization were evident. Results of the UEF simulations were compared with those of prior simulations of planar elongational flow, which revealed that uniaxial and planar flows exhibited essentially a universal behavior, although over strain rate ranges that were not completely equivalent. At intermediate flow strength, a purely configurational microphase separation was evident that manifested as a bicontinuous phase composed of regions of highly stretched molecules that enmeshed spheroidal domains of relatively coiled chains. At high flow strength, a flow-induced crystallization (FIC) occurred, producing a semicrystalline material possessing a high degree of crystallinity and primarily a monoclinic lattice structure. This FIC phase formed at a temperature (450 K) high above the quiescent melting point (≈400 K) and remained stable after cessation of flow for temperature at or below 435 K. Careful examination of the Kuhn segments constituting the polymer chains revealed that the FIC phase only formed once the Kuhn segments had become essentially fully extended under the UEF flow field. Thermodynamic properties such as the heat of fusion and heat capacity were estimated from the simulations and found to compare favorably with experimental values. |
Audience | Academic |
Author | Nafar Sefiddashti, Mohammad Hadi Edwards, Brian J Khomami, Bamin |
AuthorAffiliation | Materials Research and Innovation Laboratory, Department of Chemical and Biomolecular Engineering, University of Tennessee, Knoxville, TN 37996, USA; mnafarse@vols.utk.edu (M.H.N.S.); bkhomami@utk.edu (B.K.) |
AuthorAffiliation_xml | – name: Materials Research and Innovation Laboratory, Department of Chemical and Biomolecular Engineering, University of Tennessee, Knoxville, TN 37996, USA; mnafarse@vols.utk.edu (M.H.N.S.); bkhomami@utk.edu (B.K.) |
Author_xml | – sequence: 1 givenname: Mohammad Hadi orcidid: 0000-0003-2346-6797 surname: Nafar Sefiddashti fullname: Nafar Sefiddashti, Mohammad Hadi organization: Materials Research and Innovation Laboratory, Department of Chemical and Biomolecular Engineering, University of Tennessee, Knoxville, TN 37996, USA – sequence: 2 givenname: Brian J orcidid: 0000-0002-2378-5627 surname: Edwards fullname: Edwards, Brian J organization: Materials Research and Innovation Laboratory, Department of Chemical and Biomolecular Engineering, University of Tennessee, Knoxville, TN 37996, USA – sequence: 3 givenname: Bamin orcidid: 0000-0002-0091-2312 surname: Khomami fullname: Khomami, Bamin organization: Materials Research and Innovation Laboratory, Department of Chemical and Biomolecular Engineering, University of Tennessee, Knoxville, TN 37996, USA |
BackLink | https://www.ncbi.nlm.nih.gov/pubmed/37111978$$D View this record in MEDLINE/PubMed |
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Keywords | uniaxial elongational flow microphase separation molecular simulation flow-enhanced nucleation Kuhn segment extension flow-induced crystallization polyethylene |
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melt undergoing steady-state and startup conditions of uniaxial elongational flow (UEF) over a... Atomistic simulations of the linear, entangled polyethylene C1000H2002 melt undergoing steady-state and startup conditions of uniaxial elongational flow (UEF)... Atomistic simulations of the linear, entangled polyethylene C[sub.1000]H[sub.2002] melt undergoing steady-state and startup conditions of uniaxial elongational... Atomistic simulations of the linear, entangled polyethylene C 1000 H 2002 melt undergoing steady-state and startup conditions of uniaxial elongational flow... |
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SubjectTerms | Atomic interactions Comparative analysis Crystallization Deformation Degree of crystallinity Elongation Experiments flow-enhanced nucleation flow-induced crystallization Friction Heat of fusion Macromolecules Melting points microphase separation molecular simulation Molecular weight Monoclinic lattice Phase separation Polyethylene Polyethylenes Polymer melts Polymers Polymethyl methacrylate Rheological properties Rheology Segments Simulation Solvents Strain hardening Strain rate Thermodynamic properties uniaxial elongational flow Viscoelastic materials Viscoelasticity Viscosity |
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Title | Atomistic Simulation of Flow-Induced Microphase Separation and Crystallization of an Entangled Polyethylene Melt Undergoing Uniaxial Elongational Flow and the Role of Kuhn Segment Extension |
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