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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 104, 2006 - Issue 22-24: Seventh Liblice Conference on the Statistical Mechanics of Liquids
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Original Articles

Molecular dynamics simulation of micellar aggregates in aqueous solution of hexadecyl trimethylammonium chloride with different additives

E. M. Piotrovskaya Chemical Department, Saint-Petersburg State University, Universitetsky pr. 26, Petrodvoretz, 198504 St.-Petersburg, Russia
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A. A. Vanin Chemical Department, Saint-Petersburg State University, Universitetsky pr. 26, Petrodvoretz, 198504 St.-Petersburg, RussiaCorrespondence[email protected]
&
N. A. Smirnova Chemical Department, Saint-Petersburg State University, Universitetsky pr. 26, Petrodvoretz, 198504 St.-Petersburg, Russia
Pages 3645-3651 | Received 19 Jul 2006, Accepted 01 Sep 2006, Published online: 04 Dec 2010

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Tao Sun, Huacheng Zhang, Hui Yan, Jianye Li, Guanghui Cheng, Aiyou Hao, Hongwei Qiao & Feifei Xin. (2011) Sensitive fluorescent vesicles based on the supramolecular inclusion of β-cyclodextrins withN-alkylamino-l-anthraquinone. Supramolecular Chemistry 23:5, pages 351-364.
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Articles from other publishers (21)

Vinod Kumar, Katie R. Mitchell-Koch, Sai Geetha Marapureddy, Rajni Verma, Prachi Thareja, Ketan Kuperkar & Pratap Bahadur. (2022) Self-Assembly and Micellar Transition in CTAB Solutions Triggered by 1-Octanol. The Journal of Physical Chemistry B 126:40, pages 8102-8111.
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Flora D. Tsourtou, Stavros D. Peroukidis & Loukas D. Peristeras. (2022) The phase behaviour of cetyltrimethylammonium chloride surfactant aqueous solutions at high concentrations: an all-atom molecular dynamics simulation study. Soft Matter 18:7, pages 1371-1384.
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Vinod Kumar, Rajni Verma, Dwarkesh Satodia, Debes Ray, Ketan Kuperkar, Vinod Kumar Aswal, Katie R. Mitchell-Koch & Pratap Bahadur. (2021) Contrasting effect of 1-butanol and 1,4-butanediol on the triggered micellar self-assemblies of C 16 -type cationic surfactants . Physical Chemistry Chemical Physics 23:35, pages 19680-19692.
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Shingo Urata, An-Tsung Kuo & Hidenobu Murofushi. (2021) Self-assembly of the cationic surfactant n -hexadecyl-trimethylammonium chloride in methyltrimethoxysilane aqueous solution: classical and reactive molecular dynamics simulations . Physical Chemistry Chemical Physics 23:26, pages 14486-14495.
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Vinod Kumar, Geetha M. Sai, Rajni Verma, Katie R. Mitchell-Koch, Debes Ray, Vinod Kumar Aswal, Prachi Thareja, Ketan Kuperkar & Pratap Bahadur. (2021) Tuning Cationic Micelle Properties with an Antioxidant Additive: A Molecular Perspective. Langmuir 37:15, pages 4611-4621.
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Michael A. Johnston, Andrew Ian DuffRichard L. Anderson & William C. Swope. (2020) Model for the Simulation of the C n E m Nonionic Surfactant Family Derived from Recent Experimental Results . The Journal of Physical Chemistry B 124:43, pages 9701-9721.
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Elena-Luiza Epure, Tudor Vasiliu, Nicolae Hurduc & Andrei Neamțu. (2020) Molecular modeling study concerning the self-assembly capacity of some photosensitive amphiphilic polysiloxanes. Journal of Molecular Liquids 300, pages 112298.
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William C. Swope, Michael A. Johnston, Andrew Ian Duff, James L. McDonagh, Richard L. Anderson, Gabriela Alva, Andy T. Tek & Alexander P. Maschino. (2019) Challenge to Reconcile Experimental Micellar Properties of the CnEm Nonionic Surfactant Family. The Journal of Physical Chemistry B 123:7, pages 1696-1707.
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Gabriel Heerdt, Ionut Tranca, Albert J. Markvoort, Bartłomiej M. Szyja, Nelson H. Morgon & Emiel J.M. Hensen. (2018) Photoisomerization induced scission of rod-like micelles unravelled with multiscale modeling. Journal of Colloid and Interface Science 510, pages 357-367.
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Xiangfeng Jia, Jingfei Chen, Baogang Wang, Weimin Liu & Jingcheng Hao. (2014) Molecular dynamics simulation of shape and structure evolution of preassembled cylindrical cetyltrimethylammonium bromide micelles induced by octanol. Colloids and Surfaces A: Physicochemical and Engineering Aspects 457, pages 152-159.
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Sandra Storm, Sven Jakobtorweihen, Irina Smirnova & Athanassios Z. Panagiotopoulos. (2013) Molecular Dynamics Simulation of SDS and CTAB Micellization and Prediction of Partition Equilibria with COSMOmic. Langmuir 29:37, pages 11582-11592.
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E. N. Brodskaya. (2012) Computer simulations of micellar systems. Colloid Journal 74:2, pages 154-171.
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Samantha A. Sanders, Maria Sammalkorpi & Athanassios Z. Panagiotopoulos. (2012) Atomistic Simulations of Micellization of Sodium Hexyl, Heptyl, Octyl, and Nonyl Sulfates. The Journal of Physical Chemistry B 116:8, pages 2430-2437.
Crossref
Ashish V. Sangwai & Radhakrishna Sureshkumar. (2011) Coarse-Grained Molecular Dynamics Simulations of the Sphere to Rod Transition in Surfactant Micelles. Langmuir 27:11, pages 6628-6638.
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Benoît Minisini, Sylvain Chavand, Rudolph Barthelery & François Tsobnang. (2009) Calculations of the charge distribution in dodecyltrimethylammonium: a quantum chemical investigation. Journal of Molecular Modeling 16:6, pages 1085-1092.
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Shintaro Morisada & Hiroyuki Shinto. (2010) Implicit Solvent Model Simulations of Surfactant Self-Assembly in Aqueous Solutions. The Journal of Physical Chemistry B 114:19, pages 6337-6343.
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Kelly R. Francisco, Marcelo A. da Silva, Edvaldo Sabadini, Göran Karlsson & Cécile A. Dreiss. (2010) Effect of monomeric and polymeric co-solutes on cetyltrimethylammonium bromide wormlike micelles: Rheology, Cryo-TEM and Small-angle neutron scattering. Journal of Colloid and Interface Science 345:2, pages 351-359.
Crossref
Miguel Jorge. (2010) Structure of cationic surfactant micelles from molecular simulations of self-assembly. Journal of Molecular Structure: THEOCHEM 946:1-3, pages 88-93.
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Samantha A. Sanders & Athanassios Z. Panagiotopoulos. (2010) Micellization behavior of coarse grained surfactant models. The Journal of Chemical Physics 132:11.
Crossref
Zuowei Wang & Ronald G. Larson. (2009) Molecular Dynamics Simulations of Threadlike Cetyltrimethylammonium Chloride Micelles: Effects of Sodium Chloride and Sodium Salicylate Salts. The Journal of Physical Chemistry B 113:42, pages 13697-13710.
Crossref
Stanislav V. Burov, Alexandr A. Vanin & Elena N. Brodskaya. (2009) Principal Role of the Stepwise Aggregation Mechanism in Ionic Surfactant Solutions Near the Critical Micelle Concentration. Molecular Dynamics Study. The Journal of Physical Chemistry B 113:31, pages 10715-10720.
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