Coarse-Graining Poly(ethylene oxide)–Poly(propylene oxide)–Poly(ethylene oxide) (PEO–PPO–PEO) Block Copolymers Using the MARTINI Force Field

Nawaz, Selina; Carbone, Paola

doi:10.1021/jp4092249

Cited by 74 publications

(89 citation statements)

References 71 publications

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“…The bonded and nonbonded parameters for the carbon rings of the aromatic core were those used to model carbon nanotubes by Minoia et al 26,27 The parameters for the ethylene oxide (EO) chains were the standard OPLS-AA parameters already used in simulations of poly-ethylene oxide (PEO) chains in water. 28 Because TP6EO2M contains both, a poly-aromatic core and several EO chains, we consider OPLS as an appropriate choice. The OPLS force field parameters are given in the Table II.…”

Section: Force Fieldsmentioning

confidence: 99%

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Thermodynamics of the self-assembly of non-ionic chromonic molecules using atomistic simulations. The case of TP6EO2M in aqueous solution

et al. 2015

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(2015) 'Thermodynamics of the self-assembly of non-ionic chromonic molecules using atomistic simulations.The case of TP6EO2M in aqueous solution.', Soft matter., 11 (4). pp. 680-691. Further information on publisher's website:http://dx.doi.org/10.1039/C4SM02275KPublisher's copyright statement:Additional information: Use policyThe full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-pro t purposes provided that:• a full bibliographic reference is made to the original source • a link is made to the metadata record in DRO • the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders.Please consult the full DRO policy for further details. ABSTRACTAtomistic molecular dynamic simulations have been performed for the non-ionic chromonic liquid crystal 2,3,6,7,10,11-hexa-(1,4,7-trioxa-octyl)-triphenylene (TP6EO2M) in aqueous solution. TP6EO2M molecules consist of a central poly-aromatic core (a triphenylene ring) functionalized by six hydrophilic ethyleneoxy (EO) chains, and have a strong tendency to aggregate face-to-face into stacks even in very dilute solution. We have studied self-assembly of the molecules in the low concentration range corresponding to an isotropic solution of aggregates, using two force fields GAFF and OPLS. Our results reveal that the GAFF force field, even though it was successfully used previously for modelling of ionic chromonics, overestimates the attraction of TP6EO2M molecules in water. This results in an aggregation free energy which is too high, a reduced hydration of EO chains and, therefore, molecular self-assembly into compact disordered clusters instead of stacks. In contrast, use of the OPLS force field, leads to self-assembly into ordered stacks in agreement with earlier experimental studies of triphenylene-based chromonics. The free energy of association follows a "quasi-isodesmic" pattern, where the binding free energy of two molecules to form a dimer is of the order of 3 RT larger than the corresponding energy of addition of a molecule into a stack. The obtained value for the binding free energy, ∆ agg G 0 = -12 RT, is found to be in line with the published values for typical ionic chromonics (-7 to -12 RT), and agrees reasonably well with the experimental results for this system. The calculated interlayer distance between the molecules in a stack is 0.37 nm, which is at the top of the range found for typical chromonics (0.33-0.37 nm). We suggest that the relatively large layer spacing can be attributed to the repulsion between EO side chains.2

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Section: Force Fieldsmentioning

confidence: 99%

“…This model was previously used to study properties of PEO chains. 28 The experimental values range between 0.5 and 6 water molecules per EO group, depending on the on the experimental technique applied, [54][55][56][57][58] with larger numbers associated with both direct and indirect (via water bridges) bound water. 54,56,59,60 …”

Section: Hydration Of Eo Chainsmentioning

confidence: 99%

Thermodynamics of the self-assembly of non-ionic chromonic molecules using atomistic simulations. The case of TP6EO2M in aqueous solution

et al. 2015

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“…The coarse-grained MARTINI force field was originally developed for the simulation of lipids [25] but has since been extended to other systems such as proteins [26] and polymers [28]. MARTINI consists of a number of distinct particle types, each of which represents a particular type of chemical group.…”

Section: Martini Modelmentioning

confidence: 99%

Development of new coarse-grained models for chromonic liquid crystals: insights fromtop-downapproaches

et al. 2017

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Two top-down coarse-grained molecular simulation models for a chromonic liquid crystal, 3,6,7,10,11-hexa-(1,4,7-trioxa-octyl)-triphenylene, are tested. We use an extension of the wellknown MARTINI model and develop a new coarse-grained model based on statistical associating fluid theory (SAFT)-γ perturbation theory. For both models, we demonstrate self-assembly in the isotropic phase of the chromonic and we test the effectiveness of both models in terms of the structures of the chromonic aggregates that are produced in solution and the thermodynamics of association. The latter is tested by calculations of the potential of mean force for dimers in solution, which measures the strength of molecular association. SAFT-γ provides valuable insights into the thermodynamics of assembly. Exploration of a range of interactions between unlike sites demonstrates that chromonic self-assembly only occurs in a small parameter space where the hydrophilic-lipophilic balance between aromatic core and ethylene oxide chains is optimal. Outside of this balance, chromonic self-assembly is replaced by the formation of conglomerates of molecules or short stacks. ARTICLE HISTORY

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“…[18][19][20][21][22]. Several studies have been done to discuss the property and feasibility of different membrane models using Martini CG force field [23][24][25][26][27]. The results show that the loss in chemical specificity of the models can be kept to a minimum under the CG approach and a larger system and longer time-scale can be obtained as well.…”

Section: Introductionmentioning

confidence: 99%

Interaction of menthol with mixed-lipid bilayer of stratum corneum: A coarse-grained simulation study

Wan

Dai

Yin

et al. 2015

Journal of Molecular Graphics and Modelling

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Coarse-Graining Poly(ethylene oxide)–Poly(propylene oxide)–Poly(ethylene oxide) (PEO–PPO–PEO) Block Copolymers Using the MARTINI Force Field

Cited by 74 publications

References 71 publications

Thermodynamics of the self-assembly of non-ionic chromonic molecules using atomistic simulations. The case of TP6EO2M in aqueous solution

Thermodynamics of the self-assembly of non-ionic chromonic molecules using atomistic simulations. The case of TP6EO2M in aqueous solution

Development of new coarse-grained models for chromonic liquid crystals: insights fromtop-downapproaches

Interaction of menthol with mixed-lipid bilayer of stratum corneum: A coarse-grained simulation study

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