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Computational study of the association thermodynamics of self­Assembled systems

Grant number: 12/15147-4
Support type:Regular Research Grants
Duration: June 01, 2013 - May 31, 2015
Field of knowledge:Physical Sciences and Mathematics - Chemistry
Principal Investigator:André Farias de Moura
Grantee:André Farias de Moura
Home Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil


This research project describes the computational theoretical study of the thermodynamic potentials which are responsible for the spontaneous formation of self-assembled and self-organized structures in aqueous solution. Molecular dynamics simulations will be performed in order to study a prototypical micellar system. The relaxation times for systems like these are prohibitively long, so that in general a spontaneous association cannot be observed during the course of a typical molecular dynamics if realistic potentials should be employed, since the potential surface becomes too much complex to be sampled within the total duration reached by the integration of the equations of motion. This difficulty is particularly real for the calculation of entropic properties, as the entropy cannot be obtained as an ensemble average, being necessary, in principle, to know all the accessible states of the system in its phase space. Thus, our research proposal is focused on the usage of alternative techniques to study thermodynamic potentials, including the entropic ones, along the reaction coordinates describing the association/dissociation of surfactant molecules into micelles. More specifically, we shall perform molecular dynamics simulations with the umbrella sampling potential to map the potential of mean force during the removal of one molecule from the aggregates under study. The potential of mean force describes the Gibbs energy variation along the reaction coordinate, being possible to split it into its enthalpic and entropic components. It is possible as well to separate the contributions arising from the head and the apolar tail, evaluating quantitatively for the first time the effect of each part on the thermodynamics of the process. (AU)

Scientific publications (11)
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
BERNARDINO, KALIL; SWIERGIEL, JOLANTA; JADZYN, JAN; BOUTEILLER, LAURENT; DE MOURA, ANDRE FARIAS. Bulkiness as a design element to increase the rigidity and macrodipole of supramolecular polymers. JOURNAL OF MOLECULAR LIQUIDS, v. 286, JUL 15 2019. Web of Science Citations: 0.
BERNARDINO, KALIL; DE MOURA, ANDRE FARIAS. Electrostatic potential and counterion partition between flat and spherical interfaces. Journal of Chemical Physics, v. 150, n. 7 FEB 21 2019. Web of Science Citations: 0.
COLOMBARI, FELIPPE M.; DE MOURA, ANDRE F.; FREITAS, LUIZ CARLOS G. Chiral recognition of liquid phase dimers from gamma-valerolactone racemic mixture. Journal of Molecular Modeling, v. 24, n. 8 AUG 2018. Web of Science Citations: 0.
SUN, MAOZHONG; XU, LIGUANG; QU, AIHUA; ZHAO, PENG; HAO, TIANTIAN; MA, WEI; HAO, CHANGLONG; WEN, XIAODONG; COLOMBARI, FELIPPE M.; DE MOURA, ANDRE F.; KOTOV, NICHOLAS A.; XU, CHUANLAI; KUANG, HUA. Site-selective photoinduced cleavage and profiling of DNA by chiral semiconductor nanoparticles. NATURE CHEMISTRY, v. 10, n. 8, p. 821-830, AUG 2018. Web of Science Citations: 19.
ALVARENGA, BRUNO GIORDANO; BERNARDINO, KALIL; DE MOURA, ANDRE FARIAS; SABADINI, EDVALDO. Two different pathways for assembling bis-urea in benzene and toluene. Journal of Molecular Modeling, v. 24, n. 7 JUL 2018. Web of Science Citations: 0.
YEOM, JIHYEON; SANTOS, UALLISSON S.; CHEKINI, MAHSHID; CHA, MINJEONG; DE MOURA, ANDRE F.; KOTOV, NICHOLAS A. Chiromagnetic nanoparticles and gels. Science, v. 359, n. 6373, p. 309+, JAN 19 2018. Web of Science Citations: 21.
BERNARDINO, K.; PINTO, M. E. F.; BOLZANI, V. S.; DE MOURA, A. F.; BATISTA JUNIOR, J. M. Pinpointing disulfide connectivities in cysteine-rich proteins. CHEMICAL COMMUNICATIONS, v. 53, n. 53, p. 7337-7340, JUL 7 2017. Web of Science Citations: 1.
MA, WEI; XU, LIGUANG; DE MOURA, ANDRE F.; WU, XIAOLING; KUANG, HUA; XU, CHUANLAI; KOTOV, NICHOLAS A. Chiral Inorganic Nanostructures. CHEMICAL REVIEWS, v. 117, n. 12, p. 8041-8093, JUN 28 2017. Web of Science Citations: 124.
BERNARDINO, KALIL; DE MOURA, ANDRE F. Surface Electrostatic Potential and Water Orientation in the presence of Sodium Octanoate Dilute Monolayers Studied by Means of Molecular Dynamics Simulations. Langmuir, v. 31, n. 40, p. 10995-11004, OCT 13 2015. Web of Science Citations: 5.
DE MOURA, ANDRE F.; BERNARDINO, KALIL; DALMASCHIO, CLEOCIR J.; LEITE, EDSON R.; KOTOV, NICHOLAS A. Thermodynamic insights into the self-assembly of capped nanoparticles using molecular dynamic simulations. Physical Chemistry Chemical Physics, v. 17, n. 5, p. 3820-3831, 2015. Web of Science Citations: 8.
BERNARDINO, KALIL; DE MOURA, ANDRE F. Aggregation Thermodynamics of Sodium Octanoate Micelles Studied by Means of Molecular Dynamics Simulations. Journal of Physical Chemistry B, v. 117, n. 24, p. 7324-7334, JUN 20 2013. Web of Science Citations: 14.

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