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On the microstructure of organic solutions of mono-carboxylic acids: Combined study by infrared spectroscopy, small-angle neutron scattering and molecular dynamics simulations. / Eremin, R.A.; Kholmurodov, K.T.; Petrenko, V.I.; Rosta, L.; Grigoryeva, N.A.; Avdeev, M.V.
в: Chemical Physics, Том 461, 2015, стр. 1-10.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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TY - JOUR
T1 - On the microstructure of organic solutions of mono-carboxylic acids: Combined study by infrared spectroscopy, small-angle neutron scattering and molecular dynamics simulations
AU - Eremin, R.A.
AU - Kholmurodov, K.T.
AU - Petrenko, V.I.
AU - Rosta, L.
AU - Grigoryeva, N.A.
AU - Avdeev, M.V.
PY - 2015
Y1 - 2015
N2 - © 2015 Elsevier B.V. The data of infrared spectroscopy (IR), molecular dynamics (MD) simulations and small-angle neutron scattering (SANS) have been combined to conclude about the nanoscale structural organization of organic non-polar solutions of saturated mono-carboxylic acids with different alkyl chain lengths for diluted solutions of saturated myristic (C14) and stearic (C18) acids in benzene and decalin. In particular, the degree of dimerization was found from the IR spectra. The structural anisotropy of the acids and their dimers was used in the treatment of the data of MD simulations to describe the solute-solvent interface in a cylindrical approximation and show its rather strong influence on SANS. The corresponding scattering length density profiles were used to fit the experimental SANS data comprising the information about the acid molecule isomerization. The SANS data from concentrated solutions showed a partial self-assembling of the acids within the nematic transition is different for two solven
AB - © 2015 Elsevier B.V. The data of infrared spectroscopy (IR), molecular dynamics (MD) simulations and small-angle neutron scattering (SANS) have been combined to conclude about the nanoscale structural organization of organic non-polar solutions of saturated mono-carboxylic acids with different alkyl chain lengths for diluted solutions of saturated myristic (C14) and stearic (C18) acids in benzene and decalin. In particular, the degree of dimerization was found from the IR spectra. The structural anisotropy of the acids and their dimers was used in the treatment of the data of MD simulations to describe the solute-solvent interface in a cylindrical approximation and show its rather strong influence on SANS. The corresponding scattering length density profiles were used to fit the experimental SANS data comprising the information about the acid molecule isomerization. The SANS data from concentrated solutions showed a partial self-assembling of the acids within the nematic transition is different for two solven
U2 - 10.1016/j.chemphys.2015.08.017
DO - 10.1016/j.chemphys.2015.08.017
M3 - Article
VL - 461
SP - 1
EP - 10
JO - Chemical Physics
JF - Chemical Physics
SN - 0301-0104
ER -
ID: 3958886