Structural optimization of PNIPAM-derived thermoresponsive polymers: a computational approach employing artificial neural networks and genetic algorithms

Authors

DOI:

https://doi.org/10.5902/2179460X87076

Keywords:

Poly(N-isopropylacrylamide), Artificial neural networks, Genetic algorithms, Smart polymers

Abstract

In this study, artificial neural networks (ANNs) and genetic algorithms (GAs) are employed together to design optimized polymeric structures with superior cloud points. The database from a previous study of polymer synthesis with thermoresponsive polymers was used to create ANN-based models, which enabled the formulation and solution of the inverse problem using the GA. The regressors, with an average RMSE of less than 0.7 ºC, were used in the polymer evolution process over 20 generations. Mutation and selection operations led to the creation of 10 novel hybrid macromolecules with an average cloud point of 80 ºC. Furthermore, the special roles of some chemical groups are recognized and favor the structural mapping of PNIPAM-based materials. The computational approach presented here demonstrates that it is a promising tool in the development of new materials.

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Author Biographies

Kelly Cristine da Silveira, Universidade do Estado do Rio de Janeiro

Kelly Cristine da Silveira is a researcher in the area of Polymeric Materials, post-doctoral fellow (FAPERJ PDR 10) working at the Mechanical Testing and Metrology Laboratory (UDT-LEMec/IPRJ/UERJ) and at the Biomaterials Laboratory (UDT-Biomateriais/IPRJ/UERJ ). She completed a postdoctoral linked to the Postgraduate Program in Computational Modeling at the Polytechnic Institute (Interdisciplinary Area, CAPES 6), Regional Campus of the State University of Rio de Janeiro (IPRJ/UERJ), with a PDJ/CNPq scholarship in the period 2017- 2018, working at the Sustainability and Polymer Chemistry Laboratory (LASQPol/IPRJ/UERJ) and the Mechanical Testing and Metrology Laboratory (LEMec/IPRJ/UERJ). She worked as a Professor in the Chemistry course offered by the Universidade Estadual do Norte Fluminense Darcy Ribeiro (UENF / CEDERJ), Polo Nova Friburgo (2017-2021). D.Sc. in Polymer Science and Technology from the Institute of Macromolecules at the Federal University of Rio de Janeiro (IMA/UFRJ), CAPES 7 (2016). Sandwich doctorate period with a 12-month PDSE/CAPES scholarship at the Commonwealth Scientific and Industrial Research Organization (CSIRO), Melbourne/Australia, in the Materials Science and Engineering department (2014-2015). Master in Chemistry from the Chemistry Institute of the Federal University of Rio Grande do Sul (IQ-UFRGS), CAPES 7 (2012). Bachelor in Chemistry from UFRGS (2009). Working in the area of Chemistry & Materials, with experience in the following topics: kinetic gas hydrate inhibitors (KHI), kinetic gas hydrate promoters (KHP), synthesis and modification of polymers, formation and stabilization of gas hydrates, high -throughput, green chemistry and biofuels.

Tony Hille, Instituto Politécnico do Rio de Janeiro

Undergraduate in Mechanical Engineering at the Polytechnic Institute of UERJ. He was a UERJ extension scholarship student. Currently a PIBIC/CNPq scholarship student working at the Technological Development Unit / Laboratory of Mechanical Testing and Metrology (UDT/LEMec).

Matheus Moraes Gago, Federal Center for Technological Education Celso Suckow da Fonseca

Undergraduate in Electrical Engineering at the Centro Federal de Educação Tecnológica Celso Suckow da Fonseca, CEFET/RJ. He was a PIBIC/UERJ scholarship student. He was a member of the junior company for administration and engineering solutions, Eficiência Junior.

Josiele da Silva Teixeira, Universidade do Estado do Rio de Janeiro

She has a Bachelor's degree in Mathematics with an emphasis on Mathematical Modeling from the Federal University of Espírito Santo (2011). Master's degree in Computational Modeling from the Polytechnic Institute (IPRJ), Nova Friburgo Regional Campus, RJ (2014). D.Sc. in Computational Modeling from the Polytechnic Institute (IPRJ), Nova Friburgo Regional Campus, RJ (2018). She has been working in applied mathematics and computational modeling since 2012, where she has developed work in the following research lines: Inverse problems, Identification of structural damage from vibration tests and Bayesian Inference. She was a FAPERJ PDR 10 Post-Doctoral Fellow at the Patrícia Oliva Soares Laboratory for Numerical Experimentation and Simulation in Heat and Mass Transfer (LEMA) at the Polytechnic Institute IPRJ / UERJ. Currently, she is a Training and Technical Qualification Fellow (FAPERJ/TCT) at the Patrícia Oliva Soares Laboratory for Numerical Experimentation and Simulation in Heat and Mass Transfer (LEMA) at the Polytechnic Institute IPRJ/UERJ.

Guilherme Anunciação Leite, Federal Center for Technological Education Celso Suckow da Fonseca

Undergraduate in Electrical Engineering at the Centro Federal de Educação Tecnológica Celso Suckow da Fonseca, CEFET/RJ. He was a IC/FAPERJ scholarship student.

Jonathan Nogueira Gois, Federal Center for Technological Education Celso Suckow da Fonseca

Jonathan Nogueira Gois was born in Rio de Janeiro, in 1990. He graduated in Electronic and Computer Engineering from the Federal University of Rio de Janeiro in 2013. He received a Master's degree in Electrical Engineering in 2016, in the Electrical Engineering Program (PEE) from the Alberto Luiz Coimbra Institute of Postgraduate Studies and Research in Engineering (COPPE). He is a professor in the electrical engineering bachelor's degree course at the CEFET-RJ Nova Friburgo campus. He is currently a doctoral student in the Postgraduate Program in Electrical and Telecommunications Engineering (PPGEET) at the Universidade Federal Fluminense (UFF).

Antônio José da Silva Neto, Universidade do Estado do Rio de Janeiro

Antônio J. Silva Neto is a Full Professor in the Department of Mechanical Engineering and Energy, Polytechnic Institute, Universidade do Estado do Rio de Janeiro (Rio de Janeiro State University). He has a diverse international education background in mechanical/nuclear engineering and applied mathematics: Ph.D. in Mechanical Engineering (North Carolina State University - NCSU, USA, 1993), with a minor in Computational Mathematics; M.Sc. in Nuclear Engineering (Universidade Federal do Rio de Janeiro - UFRJ, Brazil, 1989); and Mechanical/Nuclear Engineer (UFRJ, Brazil, 1983). He worked for the Brazilian National Commission on Nuclear Energy, CNEN (1984-1986), Promon Engineering (1986-1997), and since 1997 works for UERJ, being a Full Professor since 2013. His multi/interdisciplinary research activities resulted in the publication of 15 books, 61 book chapters, 155 refereed journal papers, and 441 full scientific conference papers. He has also supervised 20 visiting and postdoctoral fellows, 28 D.Sc., 48 M.Sc. and 93 undergraduate level students. He has conducted 125 Research Projects. Professor Silva Neto main current research areas are: Inverse Problems; Heat and Mass Transfer; Radiative Transfer; Computational Intelligence; and Environmental Modelling.

1. Education and Experience

Education
1993 Ph.D. Mechanical Engineering (Major) / Computational Mathematics (Minor), North Carolina State University (NCSU), USA
1989 M.Sc. Nuclear Engineering, Universidade Federal do Rio de Janeiro (UFRJ), Brazil
1983 Engineer Mechanical/Nuclear Engineering, Universidade Federal do Rio de Janeiro (UFRJ), Brazil

Academic and Professional Experience
Since 2013 Full Professor, Department of Mechanical Engineering and Energy, Polytechnic Institute, UERJ
1997 - 2012 Associate Professor, Polytechnic Institute, UERJ
1986 - 1997 Consulting Engineer, Promon Engenharia, Brazil
1984 - 1986 Engineer/Researcher, Brazilian Commission on Nuclear Engineering (CNEN)

Honors and Awards
Since 2018 Founder and Corresponding Member of the Mathematics Academy of Ceará (ACM), Brazil
Since 2017 Full Member of the Brazilian National Engineering Academy (ANE)
Since 2014 Invited Professor (Honorary Category) of the Technological University of Havana José Antônio Echeverría (CUJAE)
2011 First Runner-Up, Education Category, Brazilian Jabuti Book Award (Book Title: Interdisciplinarity in Science, Technology and Innovation)
Since 2002 Scientist of the State of Rio de Janeiro, Research Support Agency of the State of Rio de Janeiro (FAPERJ)
Since 2001 Researcher of the National Council for Scientific and Technological Development (CNPq) – At the highest level (1A) since 2013
Since 1991 Honor Society Phi Kappa Phi, USA
Since 1991 Honor Society in Mathematics Pi Mu Epsilon, USA

Editorial Boards (Associate Editor)
Since 2019 Journal of Heat Transfer - JHT, American Society of Mechanical Engineers
Since 2005 Computational & Applied Mathematics - CoAM, Springer
Since 2005 Trends in Computational and Applied Mathematics - TEMA, Brazilian Society of Computational and Applied Mathematics and Scielo/Brazil
Since 2004 Inverse Problems in Science and Engineering - IPSE, Taylor & Francis

2. Leadership and Administrative Accomplishments

Founding and Directing
2014 - 2017 President of the Brazilian Society of Computational and Applied Mathematics, SBMAC
2014 - 2016 Member of the Deliberative Council of the Brazilian National Council for Scientific and Technological Development, CNPq
2014 Co-Founder of the Biennial International Symposium of Mathematical and Computational Modeling Applied to Engineering (MAI)
2012 - 2018 Mechanical and Nuclear Engineering Area Coordinator of the Foundation Carlos Chagas Filho for Research Support of the State of Rio de Janeiro, FAPERJ
2010 - 2011 Secretary of Science and Technology, Nova Friburgo, RJ
2009 - 2013 President of the Brazilian Association of Mechanical Sciences and Engineering, ABCM
2006 - 2016 Member of the Interdisciplinary Coordination Area of the Coordination for the Improvement of Higher Education Personnel, CAPES
2005 - 2009 Member of the Council of the Brazilian Society of Computational and Applied Mathematics, SBMAC
Since 2006 Founder and Coordinator of the Laboratory Paulo Márcio de Mello of Mechanical Testing and Metrology, LEMec/UERJ
Since 1999 Founder and Coordinator of the Laboratory Patrícia Oliva Soares of Experimentation and Numerical Simulation of Heat and Mass Transfer, LEMA/UERJ
1998 Co-Founder of the Annual Scientific Brazilian National Meeting on Computational Modelling (ENMC)
1997 - 1998 Co-Creator of the Mechanical Engineering Degree Discipline of the Polytechnic Institute, UERJ

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Published

2024-11-04

How to Cite

Silveira, K. C. da, Hille, T., Gago, M. M., Teixeira, J. da S., Leite, G. A., Gois, J. N., & Silva Neto, A. J. da. (2024). Structural optimization of PNIPAM-derived thermoresponsive polymers: a computational approach employing artificial neural networks and genetic algorithms. Ciência E Natura, 46(esp. 1), e87076. https://doi.org/10.5902/2179460X87076

Issue

Vol. 46 No. esp. 1 (2024): ERMAC e ENMC

Section

Special Edition 1

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