In Silico Measurement of Elastic Moduli of Nematic Liquid Crystals
Abstract
Experiments on confined droplets of the nematic liquid crystal 5CB have questioned long-established bounds imposed on the elastic free energy of nematic systems. This elasticity, which derives from molecular alignment within nematic systems, is quantified through a set of moduli which can be difficult to measure experimentally and, in some cases, can only be probed indirectly. This is particularly true of the surfacelike saddle-splay elastic term, for which the available experimental data indicate values on the cusp of stability, often with large uncertainties. Here, we demonstrate that all nematic elastic moduli, including the saddle-splay elastic constant k24, may be calculated directly from atomistic molecular simulations. Importantly, results obtained through in silico measurements of the 5CB elastic properties demonstrate unambiguously that saddle-splay elasticity alone is unable to describe the observed confined morphologies.
- Authors:
-
- Univ. of Notre Dame, IN (United States). Dept. of Chemical and Biomolecular Engineering
- Univ. of Chicago, IL (United States). Inst. for Molecular Engineering; Argonne National Lab. (ANL), Argonne, IL (United States)
- Publication Date:
- Research Org.:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- U.S. Department of Defense (DOD) - Department of the Army; National Science Foundation (NSF); USDOE Office of Science - Office of Basic Energy Sciences - Materials Sciences and Engineering Division - Midwest Integrated Center for Computational Materials (MICCoM); USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1459901
- Alternate Identifier(s):
- OSTI ID: 1425231
- Grant/Contract Number:
- AC02-06CH11357
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Letters
- Additional Journal Information:
- Journal Volume: 120; Journal Issue: 10; Journal ID: ISSN 0031-9007
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE
Citation Formats
Sidky, Hythem, de Pablo, Juan J., and Whitmer, Jonathan K. In Silico Measurement of Elastic Moduli of Nematic Liquid Crystals. United States: N. p., 2018.
Web. doi:10.1103/PhysRevLett.120.107801.
Sidky, Hythem, de Pablo, Juan J., & Whitmer, Jonathan K. In Silico Measurement of Elastic Moduli of Nematic Liquid Crystals. United States. https://doi.org/10.1103/PhysRevLett.120.107801
Sidky, Hythem, de Pablo, Juan J., and Whitmer, Jonathan K. Fri .
"In Silico Measurement of Elastic Moduli of Nematic Liquid Crystals". United States. https://doi.org/10.1103/PhysRevLett.120.107801. https://www.osti.gov/servlets/purl/1459901.
@article{osti_1459901,
title = {In Silico Measurement of Elastic Moduli of Nematic Liquid Crystals},
author = {Sidky, Hythem and de Pablo, Juan J. and Whitmer, Jonathan K.},
abstractNote = {Experiments on confined droplets of the nematic liquid crystal 5CB have questioned long-established bounds imposed on the elastic free energy of nematic systems. This elasticity, which derives from molecular alignment within nematic systems, is quantified through a set of moduli which can be difficult to measure experimentally and, in some cases, can only be probed indirectly. This is particularly true of the surfacelike saddle-splay elastic term, for which the available experimental data indicate values on the cusp of stability, often with large uncertainties. Here, we demonstrate that all nematic elastic moduli, including the saddle-splay elastic constant k24, may be calculated directly from atomistic molecular simulations. Importantly, results obtained through in silico measurements of the 5CB elastic properties demonstrate unambiguously that saddle-splay elasticity alone is unable to describe the observed confined morphologies.},
doi = {10.1103/PhysRevLett.120.107801},
journal = {Physical Review Letters},
number = 10,
volume = 120,
place = {United States},
year = {Fri Mar 09 00:00:00 EST 2018},
month = {Fri Mar 09 00:00:00 EST 2018}
}
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Figures / Tables:
Figure 1: Top row shows idealized bulk elastic modes (a) splay (b) twist and (c) bend, which can be directly probed in experiment. Bottom row shows the 5CB molecule (d) and cylindrical twist deformations, which rely on the saddle-splay elastic constant k24, in stable (e) and unstable (f) configurations undermore »
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