메뉴 건너뛰기




Volumn 62, Issue 21, 2007, Pages 5697-5714

Hierarchical modelling of polymeric materials

Author keywords

Diffusion; Mathematical modelling; Nanostructure; Polymers; Rheology; Simulation

Indexed keywords

ADHESIVES; COMPUTATION THEORY; COMPUTER SIMULATION; HIERARCHICAL SYSTEMS; MATHEMATICAL MODELS; PROBLEM SOLVING; SENSITIVITY ANALYSIS; STRESS-STRAIN CURVES;

EID: 34748878888     PISSN: 00092509     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ces.2007.04.048     Document Type: Review
Times cited : (59)

References (53)
  • 4
    • 3142720579 scopus 로고    scopus 로고
    • Experimental and self-consistent field theoretical study of styrene block copolymer self-adhesive materials
    • Daoulas K.Ch., Theodorou D.N., Roos A., and Creton C. Experimental and self-consistent field theoretical study of styrene block copolymer self-adhesive materials. Macromolecules 37 (2004) 5093-5109
    • (2004) Macromolecules , vol.37 , pp. 5093-5109
    • Daoulas, K.Ch.1    Theodorou, D.N.2    Roos, A.3    Creton, C.4
  • 8
    • 0028484814 scopus 로고
    • Connection between polymer molecular-weight, density, chain dimensions, and melt viscoelastic properties
    • Fetters L.J., Lohse D.J., Richter D., Witten T.A., and Zirkel A. Connection between polymer molecular-weight, density, chain dimensions, and melt viscoelastic properties. Macromolecules 27 (1994) 4639-4647
    • (1994) Macromolecules , vol.27 , pp. 4639-4647
    • Fetters, L.J.1    Lohse, D.J.2    Richter, D.3    Witten, T.A.4    Zirkel, A.5
  • 9
    • 0036140759 scopus 로고    scopus 로고
    • Field-theoretic computer simulation methods for polymers and complex fluids
    • Fredrickson G.H., Ganesan V., and Drolet F. Field-theoretic computer simulation methods for polymers and complex fluids. Macromolecules 35 (2002) 16-39
    • (2002) Macromolecules , vol.35 , pp. 16-39
    • Fredrickson, G.H.1    Ganesan, V.2    Drolet, F.3
  • 11
    • 0141794729 scopus 로고    scopus 로고
    • Atomistic Monte Carlo simulation of polybutadiene isomers: cis-1,4-polybutadiene and 1,2-polybutadiene
    • Gestoso P., Nicol E., Doxastakis M., and Theodorou D.N. Atomistic Monte Carlo simulation of polybutadiene isomers: cis-1,4-polybutadiene and 1,2-polybutadiene. Macromolecules 36 (2003) 6925-6938
    • (2003) Macromolecules , vol.36 , pp. 6925-6938
    • Gestoso, P.1    Nicol, E.2    Doxastakis, M.3    Theodorou, D.N.4
  • 12
    • 0035923475 scopus 로고    scopus 로고
    • Coarse-grained molecular simulation of penetrant diffusion in a glassy polymer using reverse and kinetic Monte Carlo
    • Greenfield M.L., and Theodorou D.N. Coarse-grained molecular simulation of penetrant diffusion in a glassy polymer using reverse and kinetic Monte Carlo. Macromolecules 34 (2001) 8541-8553
    • (2001) Macromolecules , vol.34 , pp. 8541-8553
    • Greenfield, M.L.1    Theodorou, D.N.2
  • 13
    • 36449003230 scopus 로고
    • Dynamics of small molecules in dense polymers subject to thermal motion
    • Gusev A.A., and Suter U.W. Dynamics of small molecules in dense polymers subject to thermal motion. Journal of Chemical Physics 99 (1993) 2228-2234
    • (1993) Journal of Chemical Physics , vol.99 , pp. 2228-2234
    • Gusev, A.A.1    Suter, U.W.2
  • 14
    • 0032480670 scopus 로고    scopus 로고
    • Atomistic molecular dynamics simulation of polydisperse linear polyethylene melts
    • Harmandaris V.A., Mavrantzas V.G., and Theodorou D.N. Atomistic molecular dynamics simulation of polydisperse linear polyethylene melts. Macromolecules 31 (1998) 7934-7943
    • (1998) Macromolecules , vol.31 , pp. 7934-7943
    • Harmandaris, V.A.1    Mavrantzas, V.G.2    Theodorou, D.N.3
  • 15
    • 0036143603 scopus 로고    scopus 로고
    • Detailed molecular dynamics simulation of the self-diffusion of n-alkane and cis-1,4 polyisoprene oligomer melts
    • Harmandaris V.A., Doxastakis M., Mavrantzas V.G., and Theodorou D.N. Detailed molecular dynamics simulation of the self-diffusion of n-alkane and cis-1,4 polyisoprene oligomer melts. Journal of Chemical Physics 116 (2002) 436-446
    • (2002) Journal of Chemical Physics , vol.116 , pp. 436-446
    • Harmandaris, V.A.1    Doxastakis, M.2    Mavrantzas, V.G.3    Theodorou, D.N.4
  • 16
    • 0037465024 scopus 로고    scopus 로고
    • Crossover from the Rouse to the entangled polymer melt regime: signals from long, detailed atomistic molecular dynamics simulations, supported by rheological experiments
    • Harmandaris V.A., Mavrantzas V.G., Theodorou D.N., Kröger M., Ramírez J., Öttinger H.C., and Vlassopoulos D. Crossover from the Rouse to the entangled polymer melt regime: signals from long, detailed atomistic molecular dynamics simulations, supported by rheological experiments. Macromolecules 36 (2003) 1376-1387
    • (2003) Macromolecules , vol.36 , pp. 1376-1387
    • Harmandaris, V.A.1    Mavrantzas, V.G.2    Theodorou, D.N.3    Kröger, M.4    Ramírez, J.5    Öttinger, H.C.6    Vlassopoulos, D.7
  • 17
    • 33847041430 scopus 로고    scopus 로고
    • Coarse-grained end bridging Monte Carlo simulations of poly(ethylene terephthalate) melt
    • Kamio K., Moorthi K., and Theodorou D.N. Coarse-grained end bridging Monte Carlo simulations of poly(ethylene terephthalate) melt. Macromolecules 40 (2007) 710-722
    • (2007) Macromolecules , vol.40 , pp. 710-722
    • Kamio, K.1    Moorthi, K.2    Theodorou, D.N.3
  • 18
    • 34748925724 scopus 로고    scopus 로고
    • Karayiannis, N.Ch., Mavrantzas, V.G., 2007, unpublished results.
  • 19
    • 0035938615 scopus 로고    scopus 로고
    • Diffusion of small molecules in disordered media: study of the effect of kinetic and spatial heterogeneities
    • Karayiannis N.Ch., Mavrantzas V.G., and Theodorou D.N. Diffusion of small molecules in disordered media: study of the effect of kinetic and spatial heterogeneities. Chemical Engineering Science 56 (2001) 2789-2801
    • (2001) Chemical Engineering Science , vol.56 , pp. 2789-2801
    • Karayiannis, N.Ch.1    Mavrantzas, V.G.2    Theodorou, D.N.3
  • 20
    • 0037061260 scopus 로고    scopus 로고
    • A novel Monte Carlo scheme for the rapid equilibration of atomistic model polymer systems of precisely defined molecular architecture
    • Karayiannis N.Ch., Mavrantzas V.G., and Theodorou D.N. A novel Monte Carlo scheme for the rapid equilibration of atomistic model polymer systems of precisely defined molecular architecture. Physical Review Letters 88 (2002) 105503
    • (2002) Physical Review Letters , vol.88 , pp. 105503
    • Karayiannis, N.Ch.1    Mavrantzas, V.G.2    Theodorou, D.N.3
  • 21
    • 2342540459 scopus 로고    scopus 로고
    • Detailed atomistic simulation of the segmental dynamics and barrier properties of amorphous poly(ethylene terephthalate) and poly(ethylene isophthalate)
    • Karayiannis N.Ch., Mavrantzas V.G., and Theodorou D.N. Detailed atomistic simulation of the segmental dynamics and barrier properties of amorphous poly(ethylene terephthalate) and poly(ethylene isophthalate). Macromolecules 37 (2004) 2978-2995
    • (2004) Macromolecules , vol.37 , pp. 2978-2995
    • Karayiannis, N.Ch.1    Mavrantzas, V.G.2    Theodorou, D.N.3
  • 22
    • 19044388149 scopus 로고    scopus 로고
    • Shortest multiple disconnected path for the analysis of entanglements in two- and three-dimensional polymeric systems
    • Kröger M. Shortest multiple disconnected path for the analysis of entanglements in two- and three-dimensional polymeric systems. Computer Physics Communications 168 (2005) 209-232
    • (2005) Computer Physics Communications , vol.168 , pp. 209-232
    • Kröger, M.1
  • 24
    • 34748828472 scopus 로고    scopus 로고
    • Landau, D., 2004. Presentation at the ACS Symposium on Molecular Modeling of Macromolecules, Hilton Head Island, SC, USA, March 2004.
  • 25
    • 0037199570 scopus 로고    scopus 로고
    • Quantitative theory for linear dynamics of linear entangled polymers
    • Likhtman A., and McLeish T.C.B. Quantitative theory for linear dynamics of linear entangled polymers. Macromolecules 35 (2002) 6332-6343
    • (2002) Macromolecules , vol.35 , pp. 6332-6343
    • Likhtman, A.1    McLeish, T.C.B.2
  • 26
    • 34748859042 scopus 로고    scopus 로고
    • Malhrotra, R. (Ed.), 2002. Combinatorial Materials Development. Oxford University Press, New York.
  • 29
    • 34748837742 scopus 로고    scopus 로고
    • Moore, G.E., 1965. Cramming more components onto integrated circuits. Electronics 38, "the experts look ahead" section.
  • 30
    • 0037120092 scopus 로고    scopus 로고
    • Coarse-graining in polymer simulation: from the atomistic to the mesoscopic scale and back
    • Müller-Plathe F. Coarse-graining in polymer simulation: from the atomistic to the mesoscopic scale and back. ChemPhysChem 3 (2002) 754-769
    • (2002) ChemPhysChem , vol.3 , pp. 754-769
    • Müller-Plathe, F.1
  • 31
    • 34748915084 scopus 로고    scopus 로고
    • Óskarsson, F., Jónsson, H., 2007. The effect of light impurities on the binding energy of hydrogen in magnesium metal and magnesium hydride. Journal of Alloys and Compounds, submitted for publication.
  • 32
    • 13244256805 scopus 로고    scopus 로고
    • Structure and volumetric properties of linear and triarm star polyethylenes from atomistic Monte Carlo simulation using new internal rearrangement moves
    • Peristeras L.D., Economou I.G., and Theodorou D.N. Structure and volumetric properties of linear and triarm star polyethylenes from atomistic Monte Carlo simulation using new internal rearrangement moves. Macromolecules 38 (2005) 386-397
    • (2005) Macromolecules , vol.38 , pp. 386-397
    • Peristeras, L.D.1    Economou, I.G.2    Theodorou, D.N.3
  • 33
    • 34247573382 scopus 로고    scopus 로고
    • Novel Monte Carlo molecular simulation scheme using identity-altering elementary moves for the calculation of structure and thermodynamic properties of polyolefin blends
    • Peristeras L.D., Rissanou A., Economou I.G., and Theodorou D.N. Novel Monte Carlo molecular simulation scheme using identity-altering elementary moves for the calculation of structure and thermodynamic properties of polyolefin blends. Macromolecules 40 (2007) 2904-2914
    • (2007) Macromolecules , vol.40 , pp. 2904-2914
    • Peristeras, L.D.1    Rissanou, A.2    Economou, I.G.3    Theodorou, D.N.4
  • 34
    • 34748817927 scopus 로고    scopus 로고
    • Ramos-Díaz, F.J., Theodorou, D.N., 2007, in preparation.
  • 36
    • 0026245917 scopus 로고
    • Correlation of separation factor versus permeability for polymeric membranes
    • Robeson L.M. Correlation of separation factor versus permeability for polymeric membranes. Journal of Membrane Science 62 (1991) 165-185
    • (1991) Journal of Membrane Science , vol.62 , pp. 165-185
    • Robeson, L.M.1
  • 37
    • 0037072363 scopus 로고    scopus 로고
    • Elasticity of polymer network
    • Rubinstein M., and Panyukov S. Elasticity of polymer network. Macromolecules 35 (2002) 6670-6686
    • (2002) Macromolecules , vol.35 , pp. 6670-6686
    • Rubinstein, M.1    Panyukov, S.2
  • 38
    • 0037444640 scopus 로고    scopus 로고
    • Fluctuations in entanglements of polymer liquids
    • Schieber J.D. Fluctuations in entanglements of polymer liquids. Journal of Chemical Physics 118 (2003) 5162-5166
    • (2003) Journal of Chemical Physics , vol.118 , pp. 5162-5166
    • Schieber, J.D.1
  • 39
    • 0037280347 scopus 로고    scopus 로고
    • A full chain temporary network model with sliplinks, chain-length fluctuations, chain connectivity and chain stretching
    • Schieber J.D., Neergaard J., and Gupta S. A full chain temporary network model with sliplinks, chain-length fluctuations, chain connectivity and chain stretching. Journal of Rheology 47 (2003) 213-233
    • (2003) Journal of Rheology , vol.47 , pp. 213-233
    • Schieber, J.D.1    Neergaard, J.2    Gupta, S.3
  • 40
    • 0035891289 scopus 로고    scopus 로고
    • Hydrogen-storage materials for mobile applications
    • Schlapbach L., and Züttel A. Hydrogen-storage materials for mobile applications. Nature 414 (2001) 353-358
    • (2001) Nature , vol.414 , pp. 353-358
    • Schlapbach, L.1    Züttel, A.2
  • 41
    • 34249651788 scopus 로고    scopus 로고
    • Spyriouni, T., Tzoumanekas, C., Theodorou, D.N., Müller-Plathe, F., Milano, G., 2007. Coarse-grained and reverse-mapped united-atom simulations of long-chain atactic polystyrene melts: structure, thermodynamic properties, chain conformation, and entanglements. Macromolecules 40, 3876-3885.
  • 42
    • 22144490543 scopus 로고    scopus 로고
    • Stier, W., Camargo, L.G., Óskarsson, F., Jónsson, H., 2005. Hydrogen storage in magnesium based alloys. Preprints of Papers-American Chemical Society, Division of Fuel Chemistry, vol. 50, p. 15.
  • 43
    • 0037080817 scopus 로고    scopus 로고
    • Entanglement network of the polypropylene/polyamide interface. 3. Deformation to fracture
    • Terzis A.F., Theodorou D.N., and Stroeks A. Entanglement network of the polypropylene/polyamide interface. 3. Deformation to fracture. Macromolecules 35 (2002) 508-521
    • (2002) Macromolecules , vol.35 , pp. 508-521
    • Terzis, A.F.1    Theodorou, D.N.2    Stroeks, A.3
  • 44
    • 21244463810 scopus 로고    scopus 로고
    • Variable connectivity Monte Carlo algorithms for the atomistic simulation of long-chain polymer systems
    • Nielaba P., Mareschal M., and Ciccotti G. (Eds), Springer, Berlin
    • Theodorou D.N. Variable connectivity Monte Carlo algorithms for the atomistic simulation of long-chain polymer systems. In: Nielaba P., Mareschal M., and Ciccotti G. (Eds). Bridging Time Scales: Molecular Simulations for the Next Decade (2002), Springer, Berlin 69-128
    • (2002) Bridging Time Scales: Molecular Simulations for the Next Decade , pp. 69-128
    • Theodorou, D.N.1
  • 45
    • 18744369830 scopus 로고    scopus 로고
    • Polymers at surfaces and interfaces
    • Dünweg B., Landau D.P., and Milchev A. (Eds), Kluwer Academic Publishers, Dordrecht
    • Theodorou D.N. Polymers at surfaces and interfaces. In: Dünweg B., Landau D.P., and Milchev A. (Eds). Computer Simulations of Surfaces and Interfaces (NATO Science Series II/114) (2003), Kluwer Academic Publishers, Dordrecht 329-419
    • (2003) Computer Simulations of Surfaces and Interfaces (NATO Science Series II/114) , pp. 329-419
    • Theodorou, D.N.1
  • 46
    • 3042728343 scopus 로고    scopus 로고
    • Understanding and predicting structure-property relations in polymeric materials through molecular simulations
    • Theodorou D.N. Understanding and predicting structure-property relations in polymeric materials through molecular simulations. Molecular Physics 102 (2004) 107-166
    • (2004) Molecular Physics , vol.102 , pp. 107-166
    • Theodorou, D.N.1
  • 47
    • 34047219213 scopus 로고    scopus 로고
    • Equilibration and coarse-graining methods for polymers
    • Ferrario M., Ciccotti G., and Binder K. (Eds), Springer, Berlin
    • Theodorou D.N. Equilibration and coarse-graining methods for polymers. In: Ferrario M., Ciccotti G., and Binder K. (Eds). Computer Simulations in Condensed Matter: From Materials to Chemical Biology vol. 2 (2006), Springer, Berlin 419-448
    • (2006) Computer Simulations in Condensed Matter: From Materials to Chemical Biology , vol.2 , pp. 419-448
    • Theodorou, D.N.1
  • 48
    • 84889482169 scopus 로고    scopus 로고
    • Principles of molecular simulation of gas transport in polymers
    • Yampolskii Yu., Pinnau I., and Freeman B.D. (Eds), Wiley, Hoboken
    • Theodorou D.N. Principles of molecular simulation of gas transport in polymers. In: Yampolskii Yu., Pinnau I., and Freeman B.D. (Eds). Materials Science of Membranes for Gas and Vapor Separation (2006), Wiley, Hoboken 47-92
    • (2006) Materials Science of Membranes for Gas and Vapor Separation , pp. 47-92
    • Theodorou, D.N.1
  • 49
    • 31144440467 scopus 로고    scopus 로고
    • A minimum-to-minimum mapping method for the calculation of free-energy differences
    • Theodorou D.N. A minimum-to-minimum mapping method for the calculation of free-energy differences. Journal of Chemical Physics 124 (2006) 034109
    • (2006) Journal of Chemical Physics , vol.124 , pp. 034109
    • Theodorou, D.N.1
  • 50
    • 33746366787 scopus 로고    scopus 로고
    • Topological analysis of linear polymer melts: a statistical approach
    • Tzoumanekas C., and Theodorou D.N. Topological analysis of linear polymer melts: a statistical approach. Macromolecules 39 (2006) 4592-4603
    • (2006) Macromolecules , vol.39 , pp. 4592-4603
    • Tzoumanekas, C.1    Theodorou, D.N.2
  • 51
    • 34748854182 scopus 로고    scopus 로고
    • Vergadou, N., 2006. Prediction of gas permeability of stiff-chain amorphous polymers through molecular simulation methods. Ph.D. Thesis, Chemistry Department, University of Athens.
  • 52
    • 4544374432 scopus 로고    scopus 로고
    • Connectivity-altering Monte Carlo simulations of the end group effects on volumetric properties of poly(ethylene oxide)
    • Wick C.D., and Theodorou D.N. Connectivity-altering Monte Carlo simulations of the end group effects on volumetric properties of poly(ethylene oxide). Macromolecules 37 (2004) 7026-7033
    • (2004) Macromolecules , vol.37 , pp. 7026-7033
    • Wick, C.D.1    Theodorou, D.N.2
  • 53
    • 34748816692 scopus 로고    scopus 로고
    • Zhang, S., 2005. Designing novel materials and molecular machines, eJournalUSA, 〈http://usinfo.state.gov/journals/ites/1005/ijee/zhang.htm〉.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.