Literature DB >> 33809376

A Molecular Interpretation of the Dynamics of Diffusive Mass Transport of Water within a Glassy Polyetherimide.

Andrea Correa1, Antonio De Nicola2, Giuseppe Scherillo3, Valerio Loianno3, Domenico Mallamace4, Francesco Mallamace5, Hiroshi Ito2, Pellegrino Musto6, Giuseppe Mensitieri3.   

Abstract

The diffusion process of water molecules within a polyetherimide (PEI) glassy matrix has been analyzed by combining the experimental analysis of water sorption kinetics performed by FTIR spectroscopy with theoretical information gathered from Molecular Dynamics simulations and with the expression of water chemical potential provided by a non-equilibrium lattice fluid model able to describe the thermodynamics of glassy polymers. This approach allowed us to construct a convincing description of the diffusion mechanism of water in PEI providing molecular details of the process related to the effects of the cross- and self-hydrogen bonding established in the system on the dynamics of water mass transport.

Entities:  

Keywords:  diffusion; hydrogen bonding; molecular dynamics; polyetherimide; water

Mesh：

Substances：

Year:  2021        PMID： 33809376      PMCID： PMC7998539          DOI： 10.3390/ijms22062908

Source DB:  PubMed          Journal:  Int J Mol Sci        ISSN： 1422-0067            Impact factor:   5.923


  10 in total

1.  Effect of environment on hydrogen bond dynamics in liquid water.

Authors: 
Journal:  Phys Rev Lett       Date:  1996-02-05       Impact factor: 9.161

2.  Pressure calculation in hybrid particle-field simulations.

Authors:  Giuseppe Milano; Toshihiro Kawakatsu
Journal:  J Chem Phys       Date:  2010-12-07       Impact factor: 3.488

3.  Hybrid particle-field molecular dynamics simulations: parallelization and benchmarks.

Authors:  Ying Zhao; Antonio De Nicola; Toshihiro Kawakatsu; Giuseppe Milano
Journal:  J Comput Chem       Date:  2012-01-25       Impact factor: 3.376

4.  GROMACS: fast, flexible, and free.

Authors:  David Van Der Spoel; Erik Lindahl; Berk Hess; Gerrit Groenhof; Alan E Mark; Herman J C Berendsen
Journal:  J Comput Chem       Date:  2005-12       Impact factor: 3.376

5.  Dynamics of halide ion-water hydrogen bonds in aqueous solutions: dependence on ion size and temperature.

Authors:  Snehasis Chowdhuri; Amalendu Chandra
Journal:  J Phys Chem B       Date:  2006-05-18       Impact factor: 2.991

6.  Hybrid particle-field molecular dynamics simulations for dense polymer systems.

Authors:  Giuseppe Milano; Toshihiro Kawakatsu
Journal:  J Chem Phys       Date:  2009-06-07       Impact factor: 3.488

7.  Local Structure and Dynamics of Water Absorbed in Poly(ether imide): A Hydrogen Bonding Anatomy.

Authors:  Antonio de Nicola; Andrea Correa; Giuseppe Milano; Pietro La Manna; Pellegrino Musto; Giuseppe Mensitieri; Giuseppe Scherillo
Journal:  J Phys Chem B       Date:  2017-04-04       Impact factor: 2.991

8.  Morphology, molecular interactions and H2O diffusion in a poly(lactic-acid)/graphene composite: A vibrational spectroscopy study.

Authors:  Pellegrino Musto; Pietro La Manna; Francesca Cimino; Giuseppe Mensitieri; Pietro Russo
Journal:  Spectrochim Acta A Mol Biomol Spectrosc       Date:  2018-08-13       Impact factor: 4.098

9.  Generation of Well-Relaxed All-Atom Models of Large Molecular Weight Polymer Melts: A Hybrid Particle-Continuum Approach Based on Particle-Field Molecular Dynamics Simulations.

Authors:  Antonio De Nicola; Toshihiro Kawakatsu; Giuseppe Milano
Journal:  J Chem Theory Comput       Date:  2014-11-07       Impact factor: 6.006

10.  Thermodynamics of water sorption in high performance glassy thermoplastic polymers.

Authors:  Giuseppe Scherillo; Mauro Petretta; Michele Galizia; Pietro La Manna; Pellegrino Musto; Giuseppe Mensitieri
Journal:  Front Chem       Date:  2014-05-14       Impact factor: 5.221
  10 in total
  2 in total

1.  The Physical Chemistry and Chemical Physics (PCCP) Section of the International Journal of Molecular Sciences in Its Publications: The First 300 Thematic Articles in the First 3 Years.

Authors:  Oleg V Mikhailov
Journal:  Int J Mol Sci       Date:  2021-12-27       Impact factor: 5.923

2.  Molecular Compatibility and Hydrogen Bonding Mechanism of PES/PEI Blends.

Authors:  Yuanlu Zhu; Weixing Wu; Ming Gao; Jiangyi Yan; Beifu Wang
Journal:  Polymers (Basel)       Date:  2022-07-27       Impact factor: 4.967
  2 in total

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