Thermal Hysteresis and Seeding of Twisted Fibers Formed by Achiral Discotic Particles

In this paper, molecular dynamics simulations of simple disc-shaped particles are used to investigate the free self-assembly of defect-free fibers. Depending on the choice of particle shape and interaction strength, the formed fibers are reproducibly either straight or, for reasons of packing effici...

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Published inThe journal of physical chemistry. B Vol. 121; no. 42; pp. 9920 - 9928
Main Authors Dastan, Alireza, Frith, William J, Cleaver, Douglas J
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 26.10.2017
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Abstract In this paper, molecular dynamics simulations of simple disc-shaped particles are used to investigate the free self-assembly of defect-free fibers. Depending on the choice of particle shape and interaction strength, the formed fibers are reproducibly either straight or, for reasons of packing efficiency, spontaneously chiral. As they grow radially, increasing stresses cause chiral fibers to untwist either continuously or via morphological rearrangement. It is also found that, due to the kinetics of fiber initiation, the isotropic solution has to be significantly supercooled before aggregation takes place. As a result, the thermal hysteresis of one formed fiber extends to 13.9% of the formation temperature. In the presence of a three-thread seed cluster of 15 particles, however, monotonic fiber growth is observed 9.3% above the normal formation temperature. Thus, as in many experimental systems, it is the kinetic pathway, rather than the thermodynamic stability of the final assembly, that dominates the observed behavior.
AbstractList In this paper, molecular dynamics simulations of simple disc-shaped particles are used to investigate the free self-assembly of defect-free fibers. Depending on the choice of particle shape and interaction strength, the formed fibers are reproducibly either straight or, for reasons of packing efficiency, spontaneously chiral. As they grow radially, increasing stresses cause chiral fibers to untwist either continuously or via morphological rearrangement. It is also found that, due to the kinetics of fiber initiation, the isotropic solution has to be significantly supercooled before aggregation takes place. As a result, the thermal hysteresis of one formed fiber extends to 13.9% of the formation temperature. In the presence of a three-thread seed cluster of 15 particles, however, monotonic fiber growth is observed 9.3% above the normal formation temperature. Thus, as in many experimental systems, it is the kinetic pathway, rather than the thermodynamic stability of the final assembly, that dominates the observed behavior.
Author Dastan, Alireza
Cleaver, Douglas J
Frith, William J
AuthorAffiliation Unilever Discover, Colworth Laboratories
Materials and Engineering Research Institute
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  givenname: William J
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  surname: Cleaver
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  email: d.j.cleaver@shu.ac.uk
  organization: Materials and Engineering Research Institute
BackLink https://www.ncbi.nlm.nih.gov/pubmed/28960075$$D View this record in MEDLINE/PubMed
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crossref_primary_10_1080_00268976_2018_1492744
Cites_doi 10.3390/fib3020090
10.1039/C5CC10379G
10.1098/rsfs.2011.0104
10.1103/PhysRevLett.100.127801
10.1039/C6SM01615D
10.1016/j.biomaterials.2009.01.010
10.1002/anie.201108040
10.1038/ncomms9507
10.1063/1.3050295
10.1063/1.1473654
10.1038/nmat4598
10.1103/PhysRevE.54.559
10.1080/00268978400101951
10.1002/adma.201505961
10.1016/j.jmb.2005.06.040
10.1039/b417081b
10.1126/science.1173155
10.1039/c3sm27637f
10.1021/ja3031856
10.1016/j.nano.2007.09.003
10.1016/S1359-0294(98)80019-8
10.1126/science.284.5415.785
10.1039/B304972H
10.1016/j.bpj.2009.12.4309
10.1063/1.471387
10.1021/jp306135w
10.1073/pnas.0906676106
10.1073/pnas.0800190105
10.1126/science.1127884
10.1021/ja511952c
10.1080/21680396.2015.1025305
10.1063/1.441483
10.1371/journal.pone.0051274
10.1021/cr8002856
10.1063/1.4965040
10.1063/1.3512642
10.1103/PhysRevLett.100.188301
10.1016/j.biomaterials.2006.03.030
10.1016/j.colsurfb.2003.12.004
10.1098/rsta.2015.0138
10.4161/pri.2.3.7488
10.1063/1.3447891
10.1063/1.4962629
10.1063/1.1906216
10.1016/j.eurpolymj.2013.03.009
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References ref9/cit9
ref45/cit45
ref6/cit6
ref36/cit36
ref3/cit3
ref27/cit27
ref18/cit18
ref11/cit11
ref25/cit25
ref16/cit16
ref29/cit29
ref32/cit32
ref23/cit23
ref39/cit39
ref14/cit14
ref8/cit8
ref5/cit5
ref31/cit31
ref2/cit2
ref43/cit43
ref34/cit34
ref37/cit37
ref28/cit28
ref20/cit20
ref48/cit48
ref17/cit17
Allen M. P. (ref40/cit40) 1987
ref10/cit10
ref26/cit26
ref35/cit35
ref19/cit19
ref21/cit21
ref12/cit12
ref15/cit15
ref42/cit42
ref46/cit46
ref41/cit41
ref22/cit22
ref13/cit13
ref33/cit33
ref4/cit4
ref30/cit30
ref47/cit47
ref1/cit1
ref24/cit24
ref38/cit38
ref44/cit44
ref7/cit7
References_xml – ident: ref10/cit10
  doi: 10.3390/fib3020090
– volume-title: Computer Simulation of Liquids
  year: 1987
  ident: ref40/cit40
  contributor:
    fullname: Allen M. P.
– ident: ref47/cit47
  doi: 10.1039/C5CC10379G
– ident: ref28/cit28
  doi: 10.1098/rsfs.2011.0104
– ident: ref43/cit43
– ident: ref38/cit38
  doi: 10.1103/PhysRevLett.100.127801
– ident: ref29/cit29
  doi: 10.1039/C6SM01615D
– ident: ref5/cit5
  doi: 10.1016/j.biomaterials.2009.01.010
– ident: ref17/cit17
  doi: 10.1002/anie.201108040
– ident: ref32/cit32
  doi: 10.1038/ncomms9507
– ident: ref22/cit22
  doi: 10.1063/1.3050295
– ident: ref42/cit42
  doi: 10.1063/1.1473654
– ident: ref14/cit14
  doi: 10.1038/nmat4598
– ident: ref36/cit36
  doi: 10.1103/PhysRevE.54.559
– ident: ref44/cit44
  doi: 10.1080/00268978400101951
– ident: ref11/cit11
  doi: 10.1002/adma.201505961
– ident: ref18/cit18
  doi: 10.1016/j.jmb.2005.06.040
– ident: ref4/cit4
  doi: 10.1039/b417081b
– ident: ref8/cit8
  doi: 10.1126/science.1173155
– ident: ref30/cit30
  doi: 10.1039/c3sm27637f
– ident: ref46/cit46
– ident: ref15/cit15
  doi: 10.1021/ja3031856
– ident: ref2/cit2
  doi: 10.1016/j.nano.2007.09.003
– ident: ref39/cit39
  doi: 10.1016/S1359-0294(98)80019-8
– ident: ref20/cit20
  doi: 10.1126/science.284.5415.785
– ident: ref26/cit26
  doi: 10.1039/B304972H
– ident: ref27/cit27
  doi: 10.1016/j.bpj.2009.12.4309
– ident: ref37/cit37
  doi: 10.1063/1.471387
– ident: ref48/cit48
  doi: 10.1021/jp306135w
– ident: ref45/cit45
  doi: 10.1073/pnas.0906676106
– ident: ref12/cit12
  doi: 10.1073/pnas.0800190105
– ident: ref21/cit21
  doi: 10.1126/science.1127884
– ident: ref31/cit31
  doi: 10.1021/ja511952c
– ident: ref33/cit33
  doi: 10.1080/21680396.2015.1025305
– ident: ref35/cit35
  doi: 10.1063/1.441483
– ident: ref9/cit9
  doi: 10.1371/journal.pone.0051274
– ident: ref16/cit16
  doi: 10.1021/cr8002856
– ident: ref24/cit24
  doi: 10.1063/1.4965040
– ident: ref25/cit25
  doi: 10.1063/1.3512642
– ident: ref34/cit34
  doi: 10.1103/PhysRevLett.100.188301
– ident: ref3/cit3
  doi: 10.1016/j.biomaterials.2006.03.030
– ident: ref1/cit1
  doi: 10.1016/j.colsurfb.2003.12.004
– ident: ref6/cit6
  doi: 10.1098/rsta.2015.0138
– ident: ref7/cit7
  doi: 10.4161/pri.2.3.7488
– ident: ref23/cit23
  doi: 10.1063/1.3447891
– ident: ref13/cit13
  doi: 10.1063/1.4962629
– ident: ref41/cit41
  doi: 10.1063/1.1906216
– ident: ref19/cit19
  doi: 10.1016/j.eurpolymj.2013.03.009
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Title Thermal Hysteresis and Seeding of Twisted Fibers Formed by Achiral Discotic Particles
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