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Title: Manipulating molecular order in nematic liquid crystal capillary bridges via surfactant adsorption: guiding principles from dissipative particle dynamics simulations

Abstract

The ability of liquid crystals (LCs) to change orientational order is used in applications, ranging from sensors to displays. The aim of this work is to computationally investigate how surfactant adsorption on cylindrical LC bridges can be used to control such orientational order. Building from classical fundamental lessons, understanding the ordering of mesogens along a preferred axis with the help of molecular modelling contributes to investigations of systems that could be a platform for LC-based sensing applications. The coarse-grained dissipative particle dynamics (DPD) simulation method is implemented here, because it allows us to quantify the effect of molecular features on the properties of meso-scopic systems containing LC bridges, an aqueous solvent, and surfactants at various concentrations. Three surfactant types are modelled with short, medium, and long tail lengths, respectively. All surfactants adsorb at the LC–water interface. It is found that the length of the surfactant hydrophobic tail determines the effectiveness by which the LC order is affected. Short tails are not as effective as long ones. Surfactants with long tails affect the LC order, but, in agreement with experiments, predominantly only within a short distance from the LC–water interface. For these surfactants, the surface density at the LC–water interface ismore » an important knob that can be used to control the order of the LCs. As the effective LC–surfactant interactions change, so does the distribution of the surfactants at the interface. Consistent with theoretical expectations, the results presented here elucidate the effect of molecular features on the anchoring mechanism between surfactants and mesogens within cylindrical bridges dispersed in aqueous systems and could be helpful for designing novel surface-active compounds in the development of advanced sensing devices based on LCs.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]
  1. Univ. College London, London (United Kingdom)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1543795
Resource Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 20; Journal Issue: 48; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; Chemistry; Physics

Citation Formats

Sumer, Zeynep, and Striolo, Alberto. Manipulating molecular order in nematic liquid crystal capillary bridges via surfactant adsorption: guiding principles from dissipative particle dynamics simulations. United States: N. p., 2018. Web. doi:10.1039/c8cp04492a.
Sumer, Zeynep, & Striolo, Alberto. Manipulating molecular order in nematic liquid crystal capillary bridges via surfactant adsorption: guiding principles from dissipative particle dynamics simulations. United States. doi:10.1039/c8cp04492a.
Sumer, Zeynep, and Striolo, Alberto. Tue . "Manipulating molecular order in nematic liquid crystal capillary bridges via surfactant adsorption: guiding principles from dissipative particle dynamics simulations". United States. doi:10.1039/c8cp04492a. https://www.osti.gov/servlets/purl/1543795.
@article{osti_1543795,
title = {Manipulating molecular order in nematic liquid crystal capillary bridges via surfactant adsorption: guiding principles from dissipative particle dynamics simulations},
author = {Sumer, Zeynep and Striolo, Alberto},
abstractNote = {The ability of liquid crystals (LCs) to change orientational order is used in applications, ranging from sensors to displays. The aim of this work is to computationally investigate how surfactant adsorption on cylindrical LC bridges can be used to control such orientational order. Building from classical fundamental lessons, understanding the ordering of mesogens along a preferred axis with the help of molecular modelling contributes to investigations of systems that could be a platform for LC-based sensing applications. The coarse-grained dissipative particle dynamics (DPD) simulation method is implemented here, because it allows us to quantify the effect of molecular features on the properties of meso-scopic systems containing LC bridges, an aqueous solvent, and surfactants at various concentrations. Three surfactant types are modelled with short, medium, and long tail lengths, respectively. All surfactants adsorb at the LC–water interface. It is found that the length of the surfactant hydrophobic tail determines the effectiveness by which the LC order is affected. Short tails are not as effective as long ones. Surfactants with long tails affect the LC order, but, in agreement with experiments, predominantly only within a short distance from the LC–water interface. For these surfactants, the surface density at the LC–water interface is an important knob that can be used to control the order of the LCs. As the effective LC–surfactant interactions change, so does the distribution of the surfactants at the interface. Consistent with theoretical expectations, the results presented here elucidate the effect of molecular features on the anchoring mechanism between surfactants and mesogens within cylindrical bridges dispersed in aqueous systems and could be helpful for designing novel surface-active compounds in the development of advanced sensing devices based on LCs.},
doi = {10.1039/c8cp04492a},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 48,
volume = 20,
place = {United States},
year = {2018},
month = {11}
}

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Works referenced in this record:

Simulating Microscopic Hydrodynamic Phenomena with Dissipative Particle Dynamics
journal, June 1992


Topological defects in liquid crystals as templates for molecular self-assembly
journal, September 2015

  • Wang, Xiaoguang; Miller, Daniel S.; Bukusoglu, Emre
  • Nature Materials, Vol. 15, Issue 1
  • DOI: 10.1038/nmat4421

Effect of Surfactant Structure on the Orientation of Liquid Crystals at Aqueous−Liquid Crystal Interfaces
journal, August 2003

  • Brake, Jeffrey M.; Mezera, Andrew D.; Abbott, Nicholas L.
  • Langmuir, Vol. 19, Issue 16
  • DOI: 10.1021/la034132s

Defect transitions in nematic liquid-crystal capillary bridges
journal, April 2018


Dissipative particle dynamics study of spontaneous vesicle formation of amphiphilic molecules
journal, April 2002

  • Yamamoto, Satoru; Maruyama, Yutaka; Hyodo, Shi-aki
  • The Journal of Chemical Physics, Vol. 116, Issue 13
  • DOI: 10.1063/1.1456031

Point Disclinations at a Nematic-lsotropic Liquid Interface
journal, April 1972


Mesoscopic simulation study on the orientation of surfactants adsorbed at the liquid/liquid interface
journal, November 2004


Mesoscopic Simulation of Cell Membrane Damage, Morphology Change and Rupture by Nonionic Surfactants
journal, August 2001


Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995


Continuous anchoring transition in liquid crystals
journal, April 1993

  • Patel, J. S.; Yokoyama, Hiroshi
  • Nature, Vol. 362, Issue 6420
  • DOI: 10.1038/362525a0

Investigation of surface-induced alignment of liquid-crystal molecules by optical second-harmonic generation
journal, June 1991


On the existence of even indexed disclinations in nematic liquid crystals
journal, February 1973

  • Meyer, Robert B.
  • The Philosophical Magazine: A Journal of Theoretical Experimental and Applied Physics, Vol. 27, Issue 2
  • DOI: 10.1080/14786437308227417

Dissipative particle dynamics: Bridging the gap between atomistic and mesoscopic simulation
journal, September 1997

  • Groot, Robert D.; Warren, Patrick B.
  • The Journal of Chemical Physics, Vol. 107, Issue 11
  • DOI: 10.1063/1.474784

Ionic Liquid Crystals
journal, November 2005


Elastic Energy-Driven Phase Separation of Phospholipid Monolayers at the Nematic Liquid-Crystal–Aqueous Interface
journal, January 2008


Experimental Insights into the Nanostructure of the Cores of Topological Defects in Liquid Crystals
journal, April 2016


Coarse-Grained Molecular Dynamics Simulations of the Phase Behavior of the 4-Cyano-4′-pentylbiphenyl Liquid Crystal System
journal, February 2012

  • Zhang, Jianguo; Su, Jiaye; Ma, Yanping
  • The Journal of Physical Chemistry B, Vol. 116, Issue 7
  • DOI: 10.1021/jp210764h

Nanoparticle effects on the water-oil interfacial tension
journal, November 2012


Liquid-crystal-anchoring transitions at surfaces created by polymerization-induced phase separation
journal, August 1998


Liquid–crystalline ordering in rod—coil diblock copolymers studied by mesoscale simulations
journal, June 2004

  • AlSunaidi, A.; den Otter, W. K.; Clarke, J. H. R.
  • Philosophical Transactions of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences, Vol. 362, Issue 1821
  • DOI: 10.1098/rsta.2004.1414

Photoresponsive Polymersomes Formed by Amphiphilic Linear–Dendritic Block Copolymers: Generation-Dependent Aggregation Behavior
journal, August 2012

  • Lin, Yung-Lung; Chang, Hung-Yu; Sheng, Yu-Jane
  • Macromolecules, Vol. 45, Issue 17
  • DOI: 10.1021/ma301251s

Liquid-crystal-mediated self-assembly at nanodroplet interfaces
journal, May 2012

  • Moreno-Razo, J. A.; Sambriski, E. J.; Abbott, N. L.
  • Nature, Vol. 485, Issue 7396
  • DOI: 10.1038/nature11084

Phase behavior of amphiphiles at liquid crystals/water interface: A coarse-grained molecular dynamics study
journal, August 2014


Decorating Liquid Crystal Surfaces with Proteins for Real-Time Detection of Specific Protein–Protein Binding
journal, November 2009

  • Hartono, Deny; Xue, Chang-Ying; Yang, Kun-Lin
  • Advanced Functional Materials, Vol. 19, Issue 22
  • DOI: 10.1002/adfm.200901020

Water Flux Induced Reorientation of Liquid Crystals
journal, November 2017


Surface molecular anchoring in microconfined liquid crystals near the nematic–smectic- A transition
journal, September 1993

  • Ondris-Crawford, R. J.; Crawford, G. P.; Doane, J. W.
  • Physical Review E, Vol. 48, Issue 3
  • DOI: 10.1103/PhysRevE.48.1998

Endotoxin-Induced Structural Transformations in Liquid Crystalline Droplets
journal, May 2011


Surfactants adsorption on crossing stripes and steps
journal, January 2017

  • Suttipong, Manaswee; Grady, Brian P.; Striolo, Alberto
  • Soft Matter, Vol. 13, Issue 4
  • DOI: 10.1039/C6SM01854H

Perspective: Dissipative particle dynamics
journal, April 2017

  • Español, Pep; Warren, Patrick B.
  • The Journal of Chemical Physics, Vol. 146, Issue 15
  • DOI: 10.1063/1.4979514

Influence of Surfactant Tail Branching and Organization on the Orientation of Liquid Crystals at Aqueous−Liquid Crystal Interfaces
journal, July 2005

  • Lockwood, Nathan A.; de Pablo, Juan J.; Abbott, Nicholas L.
  • Langmuir, Vol. 21, Issue 15
  • DOI: 10.1021/la050231p

Configuration transition in a nematic liquid crystal confined to a small spherical cavity
journal, April 1990


Liquid crystal bridges
journal, March 1999


Isotropic–nematic phase transitions in confined mesogenic fluids. The role of substrate anchoring
journal, January 2010

  • Greschek, Manuel; Melle, Michael; Schoen, Martin
  • Soft Matter, Vol. 6, Issue 9
  • DOI: 10.1039/b924417d

Dynamic Simulations of Hard-Sphere Suspensions Under Steady Shear
journal, January 1993


Solubilization of Thermotropic Liquid Crystal Compounds in Aqueous Surfactant Solutions
journal, August 2012

  • Peddireddy, Karthik; Kumar, Pramoda; Thutupalli, Shashi
  • Langmuir, Vol. 28, Issue 34
  • DOI: 10.1021/la3015817

Screw Disclinations in Nematic Samples with Cylindrical Symmetry
journal, January 1973

  • Williams, C. E.; Cladis, P. E.; Kleman, M.
  • Molecular Crystals and Liquid Crystals, Vol. 21, Issue 3-4
  • DOI: 10.1080/15421407308083329

Nonsingular S = + 1 Screw Disclination Lines in Nematics
journal, July 1972


Liquid Crystal Droplets as a Hosting and Sensing Platform for Developing Immunoassays
journal, October 2011

  • Aliño, Vera Joanne; Pang, Jasmine; Yang, Kun-Lin
  • Langmuir, Vol. 27, Issue 19
  • DOI: 10.1021/la2022215

Self-assembled surfactants on patterned surfaces: confinement and cooperative effects on aggregate morphology
journal, January 2014

  • Suttipong, Manaswee; Grady, Brian P.; Striolo, Alberto
  • Physical Chemistry Chemical Physics, Vol. 16, Issue 31
  • DOI: 10.1039/C4CP00882K

Surface-mediated alignment of nematic liquid crystals with polarized laser light
journal, May 1991

  • Gibbons, Wayne M.; Shannon, Paul J.; Sun, Shao-Tang
  • Nature, Vol. 351, Issue 6321
  • DOI: 10.1038/351049a0

Dissipative particle dynamics studies on the interface of incompatible A/B homopolymer blends in the presence of nanorods
journal, December 2011


Liquid Crystal Chemical Sensors That Cells Can Wear
journal, November 2013

  • Manna, Uttam; Zayas-Gonzalez, Yashira M.; Carlton, Rebecca J.
  • Angewandte Chemie International Edition, Vol. 52, Issue 52
  • DOI: 10.1002/anie.201306630

Control of mesogen configuration in colloids of liquid crystalline polymers
journal, January 2010

  • Haseloh, Sönke; van der Schoot, Paul; Zentel, Rudolf
  • Soft Matter, Vol. 6, Issue 17
  • DOI: 10.1039/c0sm00125b

Non-singular disclinations of strength S = + 1 in nematics
journal, January 1972


Buckling in armored droplets
journal, January 2017


Patterned surface anchoring of nematic droplets at miscible liquid–liquid interfaces
journal, January 2017

  • Wang, Xiaoguang; Zhou, Ye; Kim, Young-Ki
  • Soft Matter, Vol. 13, Issue 34
  • DOI: 10.1039/C7SM00975E

Mesoscale Simulations of Surfactant Dissolution and Mesophase Formation
journal, September 2002


Surface ordering and anchoring behaviour at liquid crystal surfaces laden with semifluorinated alkane molecules
journal, January 2012

  • Feng, Xunda; Mourran, Ahmed; Möller, Martin
  • Soft Matter, Vol. 8, Issue 37
  • DOI: 10.1039/c2sm26177d

Ionic Self-Assembly: Facile Synthesis of Supramolecular Materials
journal, May 2003


Surface effects and anchoring in liquid crystals
journal, March 1991


Mechanistic study of droplets coalescence in Pickering emulsions
journal, January 2012


A Light Control Film Composed of Liquid Crystal Droplets Dispersed in a UV-Curable Polymer
journal, May 1987

  • Vaz, Nuno A.; Smith, George W.; Montgomery, G. Paul
  • Molecular Crystals and Liquid Crystals, Vol. 146, Issue 1
  • DOI: 10.1080/00268948708071798

Liquid Crystal Emulsions as the Basis of Biological Sensors for the Optical Detection of Bacteria and Viruses
journal, July 2009

  • Sivakumar, Sri; Wark, Kim L.; Gupta, Jugal K.
  • Advanced Functional Materials, Vol. 19, Issue 14
  • DOI: 10.1002/adfm.200900399

Surfactant Aggregates Templated by Lateral Confinement
journal, March 2015

  • Suttipong, Manaswee; Grady, Brian P.; Striolo, Alberto
  • The Journal of Physical Chemistry B, Vol. 119, Issue 17
  • DOI: 10.1021/jp511427m

Phase behaviour and applications of a binary liquid mixture of methanol and a thermotropic liquid crystal
journal, January 2018

  • Serrano, Luis A.; Fornerod, Maximiliano J.; Yang, Ye
  • Soft Matter, Vol. 14, Issue 22
  • DOI: 10.1039/C8SM00327K

Mesoscopic Simulation of Aggregates in Surfactant/Oil/Water Systems
journal, February 2003

  • Shi-Ling, Yuan; Zheng-Ting, Cai; Gui-Ying, Xu
  • Chinese Journal of Chemistry, Vol. 21, Issue 2
  • DOI: 10.1002/cjoc.20030210205

    Works referencing / citing this record:

    Nanoparticles shape-specific emergent behaviour on liquid crystal droplets
    journal, January 2020

    • Sumer, Zeynep; Striolo, Alberto
    • Molecular Systems Design & Engineering, Vol. 5, Issue 2
    • DOI: 10.1039/c9me00153k

    Effects of droplet size and surfactants on anchoring in liquid crystal nanodroplets
    journal, January 2019


    UMMAP : a statistical analysis software package for molecular modelling
    journal, December 2019