Hostname: page-component-cd9895bd7-gbm5v Total loading time: 0 Render date: 2024-12-23T12:49:11.506Z Has data issue: false hasContentIssue false
  • English
  • Français

Understanding the impact of crystal lamellae organization on small molecule diffusion using a Monte Carlo approach

Published online by Cambridge University Press:  22 October 2020

Falk Hoffmann Open the ORCID record for Falk Hoffmann [Opens in a new window] ,
Rainhard Machatschek  and
Andreas Lendlein
Falk Hoffmann
Affiliation:
Institute of Biomaterial Science and Berlin-Brandenburg Center for Regenerative Therapies, Helmholtz-Zentrum Geesthacht, Kantstraße 55, 14513Teltow, Germany
Rainhard Machatschek
Affiliation:
Institute of Biomaterial Science and Berlin-Brandenburg Center for Regenerative Therapies, Helmholtz-Zentrum Geesthacht, Kantstraße 55, 14513Teltow, Germany
Andreas Lendlein*
Affiliation:
Institute of Biomaterial Science and Berlin-Brandenburg Center for Regenerative Therapies, Helmholtz-Zentrum Geesthacht, Kantstraße 55, 14513Teltow, Germany Institute of Chemistry, University of Potsdam, Karl-Liebknecht-Straße 24–25, 14476Potsdam, Germany
*
*Correspondence to: Andreas Lendlein E-mail: [email protected]
Get access

Abstract

Many physicochemical processes depend on the diffusion of small molecules through solid materials. While crystallinity in polymers is advantageous with respect to structure performance, diffusion in such materials is difficult to predict. Here, we investigate the impact of crystal morphology and organization on the diffusion of small molecules using a lattice Monte Carlo approach. Interestingly, diffusion determined with this model does not depend on the internal morphology of the semi-crystalline regions. The obtained insight is highly valuable for developing predictive models for all processes in semi-crystalline polymers involving mass transport, like polymer degradation or drug release, and provide design criteria for the time-dependent functional behavior of multifunctional polymer systems.

Type
Articles
Information
MRS Advances , Volume 5 , Issue 52-53: Nanoscale and Quantum Materials , 2020 , pp. 2737 - 2749
Check for updates
Copyright
Copyright © The Author(s), 2020, published on behalf of Materials Research Society by Cambridge University Press

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

Sharma, J., Tewari, K. and Arya, R. K., Prog. Org. Coat. 111, 83–92 (2017).CrossRefGoogle Scholar
Zid, S., Zinet, M. and Espuche, E., J. Polym. Sci., Part B: Polym. Lett. 56 (8), 621–639 (2018).CrossRefGoogle Scholar
Woodard, L. N. and Grunlan, M. A., ACS Macro Lett. 7 (8), 976–982 (2018).CrossRefGoogle Scholar
Kelly, S. M., Upadhyay, A. K., Mitra, A. and Narasimhan, B., Ind. Eng. Chem. Res. 58 (18), 7428–7437 (2019).CrossRefGoogle Scholar
Wang, J. H., J. Phys. Chem. 69 (12), 4412–4412 (1965).CrossRefGoogle Scholar
Tsimpanogiannis, I. N., Moultos, O. A., Franco, L. F. M., d, M. B.. Spera, M., Erdős, M. and Economou, I. G., Mol. Simul. 45 (4–5), 425–453 (2019).CrossRefGoogle Scholar
Müller-Plathe, F., J. Membr. Sci. 141 (2), 147–154 (1998).CrossRefGoogle Scholar
Lasoski, S. W. Jr. and Cobbs, W. H. Jr., J. Polym. Sci. 36 (130), 21–33 (1959).CrossRefGoogle Scholar
Nilsson, F., Hedenqvist, M. S. and Gedde, U. W., Macromol. Symp. 298 (1), 108–115 (2010).CrossRefGoogle Scholar
Hedenqvist, M. and Gedde, U. W., Prog. Polym. Sci. 21 (2), 299–333 (1996).CrossRefGoogle Scholar
Fujita, H., in Fortschritte Der Hochpolymeren-Forschung, Adv Polym Sci (Springer, Berlin, Heidelberg, 1961), Vol. 3/1, pp. 1–47.Google Scholar
Prasad, K., Nikzad, M., C. M. Doherty and I. Sbarski, Polym. Int. 67 (6), 717–725 (2018).CrossRefGoogle Scholar
Pant, P. V. K. and Boyd, R. H., Macromolecules 25 (1), 494–495 (1992).CrossRefGoogle Scholar
Lendlein, A., Schmidt, A. M., Schroeter, M. and Langer, R., J. Polym. Sci., Part A: Polym. Chem. 43 (7), 1369–1381 (2005).CrossRefGoogle Scholar
Wang, J.-I. and Harrison, I. R., in Methods in Experimental Physics, edited by Fava, R. A. (Academic Press, New York, London, 1980), Vol. 16, pp. 128–184.Google Scholar
Zhang, R., Miyoshi, T. and Sun, P., NMR Methods for Characterization of Synthetic and Natural Polymers. (The Royal Society of Chemistry, London, 2019).CrossRefGoogle Scholar
Balk, M., Behl, M., Wischke, C., Zotzmann, J. and Lendlein, A., Adv. Drug Delivery Rev. 107, 136–152 (2016).CrossRefGoogle Scholar
Knopp, B., Suter, U. W. and Gusev, A. A., Macromolecules 30 (20), 6107–6113 (1997).CrossRefGoogle Scholar
Nick, B. and Suter, U. W., Comput. Theor. Polym. Sci. 11 (1), 49–55 (2001).CrossRefGoogle Scholar
Jawalkar, S. S. and Aminabhavi, T. M., Polym. Int. 56 (7), 928–934 (2007).CrossRefGoogle Scholar
Tocci, E., Hofmann, D., Paul, D., Russo, N. and Drioli, E., Polymer 42 (2), 521–533 (2001).CrossRefGoogle Scholar
Volgin, I. V., Andreeva, M. V., Larin, S. V., Didenko, A. L., Vaganov, G. V., Borisov, I. L., Volkov, A. V., Klushin, L. I. and Lyulin, S. V., Polymers 11 (11), 1775 (2019).CrossRefGoogle Scholar
Forrey, C., Saylor, D. M., Silverstein, J. S., Douglas, J. F., Davis, E. M. and Elabd, Y. A., Soft Matter 10 (38), 7480–7494 (2014).CrossRefGoogle Scholar
Hadjitheodorou, A. and Kalosakas, G., Mater. Sci. Eng., C 33 (2), 763–768 (2013).CrossRefGoogle Scholar
Siepmann, J., Faisant, N. and Benoit, J.-P., Pharm. Res. 19 (12), 1885–1893 (2002).CrossRefGoogle Scholar
Siepmann, J. and Siepmann, F., Int. J. Pharm. 364 (2), 328–343 (2008).CrossRefGoogle Scholar
Kozanecki, M., Halagan, K., Saramak, J. and Matyjaszewski, K., Soft Matter 12 (25), 5519–5528 (2016).CrossRefGoogle Scholar
Ozisik, R., Doruker, P., Mattice, W. L. and von Meerwall, E. D., Comput. Theor. Polym. Sci. 10 (5), 411–418 (2000).CrossRefGoogle Scholar
Anderson, L. R., Yang, Q. and Ediger, A. M., Phys. Chem. Chem. Phys. 20 (34), 22123–22133 (2018).CrossRefGoogle Scholar
Vergadou, N. and Theodorou, D. N., Membranes (Basel ) 9 (8) (2019).Google Scholar
Zhou, Y. and Choi, P., Front. Chem. Sci. Eng. 11 (3), 440–447 (2017).CrossRefGoogle Scholar
Lendlein, A. and Gould, O. E. C., Nat. Rev. Mater. 4 (2), 116–133 (2019).CrossRefGoogle Scholar
Supplementary material: File

Hoffmann et al. supplementary material

Supplementary information

Download Hoffmann et al. supplementary material(File)
File 264 KB