Designing a New Lattice Model to Simulate Low-molecular-weight Block Copolymers for Nanolithographic Applications

Jia-Ping Wu; Bao-Hui Li; Qiang Wang

doi:10.1007/s10118-022-2677-5

Your Location：

Home >

Browse articles >

Designing a New Lattice Model to Simulate Low-molecular-weight Block Copolymers for Nanolithographic Applications

RESEARCH ARTICLE | Updated：2022-03-28

- Designing a New Lattice Model to Simulate Low-molecular-weight Block Copolymers for Nanolithographic Applications
- Chinese Journal of Polymer Science Vol. 40, Issue 4, Pages: 413-420(2022)
- Affiliations：
  
  a.School of Physics, Nankai University, Tianjin 300071, China
  b.Department of Chemical and Biological Engineering, Colorado State University, Fort Collins CO 80523-1370, USA
- Author bio：
  
  baohui@nankai.edu.cn (B.L.)
  q.wang@colostate.edu (Q.W.)
- Funds：
- DOI：10.1007/s10118-022-2677-5
  CLC：
- Received：02 November 2021，
  
  Revised：2021-11-24，
  
  Accepted：06 December 2021，
  
  Online First：16 February 2022，
  
  Published：01 April 2022
- Accepted：
Scan QR Code
Wu, J. P.; Li, B. H.; Wang, Q. Designing a new lattice model to simulate low-molecular-weight block copolymers for nanolithographic applications. Chinese J. Polym. Sci. 2022, 40, 413–420

Jia-Ping Wu, Bao-Hui Li, Qiang Wang. Designing a New Lattice Model to Simulate Low-molecular-weight Block Copolymers for Nanolithographic Applications[J]. Chinese Journal of Polymer Science, 2022, 40(4): 413-420.
Wu, J. P.; Li, B. H.; Wang, Q. Designing a new lattice model to simulate low-molecular-weight block copolymers for nanolithographic applications. Chinese J. Polym. Sci. 2022, 40, 413–420 DOI： 10.1007/s10118-022-2677-5.

Jia-Ping Wu, Bao-Hui Li, Qiang Wang. Designing a New Lattice Model to Simulate Low-molecular-weight Block Copolymers for Nanolithographic Applications[J]. Chinese Journal of Polymer Science, 2022, 40(4): 413-420. DOI： 10.1007/s10118-022-2677-5.

摘要

Abstract

A new lattice model is designed to be suitable for simulating low-molecular-weight block copolymer (BCP) melts currently used in experiments to achieve sub-10 nm domain sizes (

i.e.

having an invariant degree of polymerization between 10

and 10

). It gives an isothermal compressibility comparable to real polymers such as polystyrene and poly(methyl methacrylate)

high Monte Carlo simulation efficiency

and the fluctuation effects important for the low-molecular-weight BCPs. With its high lattice coordination number

the model can also be readily used for branched chains such as star BCPs.

关键词

Keywords

references

International Technology Roadmap for Semiconductors (ITRS) 2.0. http://www.itrs2.net/

Leibler, L . Theory of microphase separation in block copolymers . Macromolecules , 1980 . 13 1602 - 1617 . DOI: 10.1021/ma60078a047 http://doi.org/10.1021/ma60078a047 .

Wan, L.; Ruiz, R.; Gao, H.; Patel, K. C.; Albrecht, T . R.; Yin, J.; Kim, J.; Cao, Y.; Lin, G. The limits of lamellae-forming PS- b -PMMA block copolymers for lithography . ACS Nano , 2015 . 9 7506 - 7514 . DOI: 10.1021/acsnano.5b02613 http://doi.org/10.1021/acsnano.5b02613 .

Kennemur, J. G.; Hillmyer, M. A.; Bates, F. S . Synthesis, thermodynamics, and dynamics of poly (4- tert -butylstyrene- b -methyl methacrylate) . Macromolecules , 2012 . 45 7228 - 7236 . DOI: 10.1021/ma301047y http://doi.org/10.1021/ma301047y .

Kennemur, J. G.; Yao, L.; Bates, F. S.; Hillmyer, M. A . Sub-5 nm domains in ordered poly(cyclohexylethylene)-block-poly(methyl methacrylate) block polymers for lithography . Macromolecules , 2014 . 47 1411 - 1418 . DOI: 10.1021/ma4020164 http://doi.org/10.1021/ma4020164 .

Sweat, D. P.; Kim, M.; Larson, S. R.; Choi, J. W.; Choo, Y.; Osuji, C. O.; Gopalan, P . Rational design of a block copolymer with a high interaction parameter . Macromolecules , 2014 . 47 6687 - 6696 . DOI: 10.1021/ma501597g http://doi.org/10.1021/ma501597g .

Luo, Y.; Montarnal, D.; Kim, S.; Shi, W.; Barteau, K. P.; Pester, C. W.; Hustad, P. D.; Christianson, M. D.; Fredrickson, G. H.; Kramer, E. J . Poly(dimethylsiloxane- b -methyl methacrylate): a promising candidate for sub-10 nm patterning . Macromolecules , 2015 . 48 3422 - 3430 . DOI: 10.1021/acs.macromol.5b00518 http://doi.org/10.1021/acs.macromol.5b00518 .

Jeong, G.; Yu, D. M.; Mapas, J. K. D.; Sun, Z.; Rzayev, J.; Russell, T. P. Realizing 5 . 4 nm full pitch lamellar microdomains by a solid-state transformation . Macromolecules , 2017 . 50 7148 - 7154 . DOI: 10.1021/acs.macromol.7b01443 http://doi.org/10.1021/acs.macromol.7b01443 .

Kwak, J.; Mishra, A. K.; Lee, J.; Lee, K. S.; Choi, C.; Maiti, S.; Kim, M.; Kim, J. K . Fabrication of sub-3 nm feature size based on block copolymer self-assembly for next-generation nanolithography . Macromolecules , 2017 . 50 6813 - 6818 . DOI: 10.1021/acs.macromol.7b00945 http://doi.org/10.1021/acs.macromol.7b00945 .

Albert, J. N.; Epps III, T. H . Self-assembly of block copolymer thin films . Materials Today , 2010 . 13 24 - 33 . .

Fredrickson, G. H.; Helfand, E.; Bates, F. S.; Leibler, L . Microphase separation in block copolymer: recent developments . Springer Series Chem. , 1989 . 51 13 - 19 . .

Bates, C. M.; Maher, M. J.; Janes, D. W.; Ellison, C. J.; Willson, C. G . Block copolymer lithography . Macromolecules , 2014 . 47 2 - 12 . DOI: 10.1021/ma401762n http://doi.org/10.1021/ma401762n .

Matsen, M. W.; Thompson, R . Equilibrium behavior of symmetric ABA triblock copolymer melts . J. Chem. Phys. , 1999 . 111 7139 - 7146 . DOI: 10.1063/1.480006 http://doi.org/10.1063/1.480006 .

Spontak, R. J.; Smith, S. D . Perfectly-alternating linear (AB) n multiblock copolymers: effect of molecular design on morphology and properties . J. Polym. Sci., Part B: Polym. Phys. , 2001 . 39 947 - 955 . .

Zhu, Y.; Gido, S . P.; Moshakou, M.; Iatrou, H.; Hadjichristidis, N.; Park, S.; Chang, T. Effect of junction point functionality on the lamellar spacing of symmetric (PS) n (PI) n miktoarm star block copolymers . Macromolecules , 2003 . 36 5719 - 5724 . DOI: 10.1021/ma030254f http://doi.org/10.1021/ma030254f .

Zhang, G.; Fan, Z.; Yang, Y.; Qiu, F . Phase behaviors of cyclic diblock copolymers . J. Chem. Phys. , 2011 . 135 174902 DOI: 10.1063/1.3657437 http://doi.org/10.1063/1.3657437 .

Zhang, J.; Wu, J.; Jiang, R.; Wang, Z.; Yin, Y.; Li, B.; Wang, Q . Lattice self-consistent field calculations of confined symmetric block copolymers of various chain architectures . Soft Matter , 2020 . 16 4311 - 4323 . DOI: 10.1039/D0SM00293C http://doi.org/10.1039/D0SM00293C .

Shi, W.; Tateishi, Y.; Li, W.; Hawker, C. J.; Fredrickson, G. H.; Kramer, E. J . Producing small domain features using miktoarm block copolymers with large interaction parameters . ACS Macro Lett. , 2015 . 4 1287 - 1292 . DOI: 10.1021/acsmacrolett.5b00712 http://doi.org/10.1021/acsmacrolett.5b00712 .

Gartner III, T. E.; Kubo, T.; Seo, Y.; Tansky, M.; Hall, L. M.; Sumerlin, B. S.; Epps III, T. H . Domain spacing and composition profile behavior in salt-doped cyclic vs linear block polymer thin films: a joint experimental and simulation study . Macromolecules , 2017 . 50 7169 - 7176 . DOI: 10.1021/acs.macromol.7b01338 http://doi.org/10.1021/acs.macromol.7b01338 .

Zong, J.; Wang, Q . Fluctuation/correlation effects in symmetric diblock copolymers: on the order-disorder transition . J. Chem. Phys. , 2013 . 139 124907 DOI: 10.1063/1.4821815 http://doi.org/10.1063/1.4821815 .

Dai, K. H.; Norton, L. J.; Kramer, E. J . Equilibrium segment density distribution of a diblock copolymer segregated to the polymer/polymer interface . Macromolecules , 1994 . 27 1949 - 1956 . DOI: 10.1021/ma00085a045 http://doi.org/10.1021/ma00085a045 .

Fetters, L.; Lohse, D.; Richter, D.; Witten, T.; Zirkel, A . Connection between polymer molecular weight, density, chain dimensions, and melt viscoelastic properties . Macromolecules , 1994 . 27 4639 - 4647 . DOI: 10.1021/ma00095a001 http://doi.org/10.1021/ma00095a001 .

Cochran, E. W.; Bates, F. S . Thermodynamic behavior of poly(cyclohexylethylene) in polyolefin diblock copolymers . Macromolecules , 2002 . 35 7368 - 7374 . DOI: 10.1021/ma020227+ http://doi.org/10.1021/ma020227+ .

Carmesin, I.; Kremer, K . The bond fluctuation method: a new effective algorithm for the dynamics of polymers in all spatial dimensions . Macromolecules , 1988 . 21 2819 - 2823 . DOI: 10.1021/ma00187a030 http://doi.org/10.1021/ma00187a030 .

Deutsch, H.; Binder, K . Interdiffusion and self-diffusion in polymer mixtures: a Monte Carlo study . J. Chem. Phys. , 1991 . 94 2294 - 2304 . DOI: 10.1063/1.459901 http://doi.org/10.1063/1.459901 .

Larson, R . Monte Carlo lattice simulation of amphiphilic systems in two and three dimensions . J. Chem. Phys. , 1988 . 89 1642 - 1650 . DOI: 10.1063/1.455110 http://doi.org/10.1063/1.455110 .

Pakula, T. Cooperative relaxations in condensed macromolecular systems. 1 . A model for computer simulation . Macromolecules , 1987 . 20 679 - 682 . DOI: 10.1021/ma00169a036 http://doi.org/10.1021/ma00169a036 .

Shaffer, J. S . Effects of chain topology on polymer dynamics: bulk melts . J. Chem. Phys. , 1994 . 101 4205 - 4213 . DOI: 10.1063/1.467470 http://doi.org/10.1063/1.467470 .

Wang, Q . Studying soft matter with “soft” potentials: fast lattice Monte Carlo simulations and corresponding lattice self-consistent field calculations . Soft Matter , 2009 . 5 4564 - 4567 . DOI: 10.1039/b909078a http://doi.org/10.1039/b909078a .

Reiter, J.; Edling, T.; Pakula, T . Monte Carlo simulation of lattice models for macromolecules at high densities . J. Chem. Phys. , 1990 . 93 837 - 844 . DOI: 10.1063/1.459453 http://doi.org/10.1063/1.459453 .

Metropolis, N.; Rosenbluth, A. W.; Rosenbluth, M. N.; Teller, A. H.; Teller, E . Equation of state calculations by fast computing machines . J. Chem. Phys. , 1953 . 21 1087 - 1092 . DOI: 10.1063/1.1699114 http://doi.org/10.1063/1.1699114 .

Jacucci, G.; Rahman, A . Comparing the efficiency of metropolis Monte Carlo and molecular-dynamics methods for configuration space sampling . Il Nuovo Cimento D , 1984 . 4 341 - 356 . DOI: 10.1007/BF02451293 http://doi.org/10.1007/BF02451293 .

Hubbard, J . Calculation of partition functions . Phys. Rev. Lett. , 1959 . 3 77 DOI: 10.1103/PhysRevLett.3.77 http://doi.org/10.1103/PhysRevLett.3.77 .

. Fredrickson, G. The equilibrium theory of inhomogeneous polymers . Oxford University Press on Demand: 2006 .

. Vetterling, W. T.; Press, W. H.; Teukolsky, S. A.; Flannery, B. P. Numerical Recipes Example Book (C++): The Art of Scientific Computing . Cambridge University Press: 2002 .

Mark, J. E. Physical properties of polymers handbook . New York: Springer: 2007 ; Vol. 1076.

Schelten, J.; Ballard, D.; Wignall, G.; Longman, G.; Schmatz, W . Small-angle neutron scattering studies of molten and crystalline polyethylene . Polymer , 1976 . 17 751 - 757 . DOI: 10.1016/0032-3861(76)90028-8 http://doi.org/10.1016/0032-3861(76)90028-8 .

Wang, Q.; Yan, Q.; Nealey, P. F.; de Pablo, J. J . Monte Carlo simulations of diblock copolymer thin films confined between two homogeneous surfaces . J. Chem. Phys. , 2000 . 112 450 - 464 . DOI: 10.1063/1.480639 http://doi.org/10.1063/1.480639 .

Wang, Q.; Nealey, P. F.; de Pablo, J. J . Lamellar structures of symmetric diblock copolymers: Comparisons between lattice Monte Carlo simulations and self-consistent mean-field calculations . Macromolecules , 2002 . 35 9563 - 9573 . DOI: 10.1021/ma0203905 http://doi.org/10.1021/ma0203905 .

Zimm, B. H.; Stockmayer, W. H . The dimensions of chain molecules containing branches and rings . J. Chem. Phys. , 1949 . 17 1301 - 1314 . DOI: 10.1063/1.1747157 http://doi.org/10.1063/1.1747157 .

Views

166

Downloads

CSCD

Alert me when the article has been cited

Submit

Tools

Publicity Resources

Topology-regulated Co-assembly of Single Chain Polymer Nanoparticles and Block Copolymers into Hierarchical Micelle@Vesicle Composite Structures

Accelerating Field-based Simulations of Block Copolymers by Exploring Symmetry of Chain Architectures

Experimental Investigation of Graphene and TiO2 Reinforced Poly(vinyl alcohol)-based Fiber Metal Laminates

Advances in Polymer-based Circularly Polarized Luminescent Materials

Sequence-encoded Conformation Pathways in Viscoelastic Microphase Separation of Multiblock Copolymers

Related Author

Jiaping Wu

Baohui Li

and Qiang Wang

Bai-Xue Deng

Hong-Zhu Lai

Li Jiang

Lin Yu

Lin Cheng

Related Institution

School of Chemistry and Materials Science, Anhui Normal University

State Key Laboratory of Molecular Engineering of Polymers, Department of Macromolecular Science, Fudan University

State Key Laboratory of Molecule Engineering of Polymers, Department of Macromolecular Science, Fudan University

Key Laboratory of Material Chemistry for Energy Conversion and Storage, Ministry of Education, Hubei Key Laboratory of Material Chemistry and Service Failure, Hubei Engineering Research Center for Biomaterials and Medical Protective Materials, School of Chemistry and Chemical Engineering, Huazhong University of Science and Technology

Department of Polymer Science and Engineering, State Key Laboratory of Coordination Chemistry, Key Laboratory of High Performance Polymer Materials and Technology of Ministry of Education, School of Chemistry and Chemical Engineering, Nanjing University

⁰