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Influence and mechanism of freeze and thaw cycles on structural,
physical and mechanical properties of clays
Anton Kasprzhitskii
1
, Georgy Lazorenko
1
, and Victor Yavna
1
1
Department of Physics, Rostov State Transport University, Narodnogo Opolcheniya sq., 344038,
Rostov-on-Don Russia, e-mail: akasprzhitsky@yandex.ru
Intensive reclaiming of expansion areas of permafrost and seasonally-frozen soils, necessity
of quality durability improvement of engineering design, construction and operation of
engineering structures, railways, highways, oil- and gas pipelines installed in complex
geocryological environments demand in-depth studies of processes of structural transformations
in soils and changes of their physical mechanical properties under repeated freeze-and-thaw
actions.
Up to now there has been accumulated plentiful experimental and theoretical material as
regards mechanisms and regular patterns of development of deformations of swelling of frozen
soils and thawing soil subsidence which have different composition and structure in various
engineering geocryological environment [1–3]. There has been gained the data regarding forces
(tensions) of swelling [4, 5]. Nevertheless, some issues demand research. Among these are
influence of cryogenic factors on formation of finely dispersed components of clay soils,
mechanisms and regular patterns of structural transformations of clay particles of frozen soils,
features of thawing soil subsidence under simultaneous development of processes of water
migration and ice segregation. There isn’t enough data on chemical and physical-chemical
processes including transport of salts and humidity in salt soils under temperature and load
changes and within time.
This paper is devoted to the processes taking place in clay soils under cryogenic influence.
We take into account modern considerations on synergy of water with different groups of
minerals depending on temperature and ice-formation in soils. Theoretical study of ice-
formation process on the surface of clay minerals has been carried out by methods of molecular
simulation. Regular patterns of dispergation and degradation of clay particles under repeated
freeze and thaw actions have been defined. Experimental studies of dynamics have been
performed. Alongside with these regular patterns of structure transformation, content and
properties of clay polymineral soils and monomineral clays under repeated freeze and thaw
actions have been fetched out in accord with the data of IR-spectroscopy and X-ray structural
analysis. These results are of great practical interest and have potential to be applied in
engineering construction on permafrost and season-frost soils.
Keywords: clays; IR-spectroscopy; molecular modeling
Acknowledgment
This work is supported by the Grant of the Rostov State Transport University No. 920/2 of 04.05.2016.
References
[1] Cui Z.D., He P.P., Yang W.H., Cold Regions Science and Technology (2014) 26.
[2] Qi J., Vermeer P.A., Cheng G., Permafrost and Periglacial Processes (2006) 245.
[3] Tian H., Wei C., Wei H., Zhou J., Cold Regions Science and Technology (2014) 74.
[4] Qi J., Ma W., Song C., Cold Regions Science and Technology (2008) 397.
[5] Simonsen E., Isacsson U., Canadian Geotechnical Journal (2001) 863.
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International Conference on Molecular Spectroscopy, Białka Tatrzańska 2017
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International Conference on Molecular Spectroscopy, Białka Tatrzańska 2017
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International Conference on Molecular Spectroscopy, Białka Tatrzańska 2017
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T9: P–28
Combined experimental (FT-IR, FT-Raman, NMR) and theoretical
studies on the molecular structure, vibrational spectra,
reactivity descriptor and molecular docking
of methyl -5-(4-cyanophenyl)furan-2-carboxylate
Y. Erdogdu
1
, M.T. Güllüoğlu
2
, Ö. Dereli
3
, S. Sağlam
1
, and T.R. Sertbakan
4
1
Department of Physics, Gazi University, Ankara, Turkey, e-mail: yusuferdogdu@gmail.com
2
Department of Elect & Elect Engn., Harran University Sanliurfa, Turkey
3
Physics Education, Ahmet Kelesoğlu Education Faculty, Necmettin Erbakan University, Konya,
Turkey
4
Department of Physics Ahi Evran University, Kirsehir, Turkey
In the present work, the quantum chemical calculations were performed by means of the
Gaussian 09 software package, using hybrid density functional theory (DFT) at the B3LYP
(Becke three parameter hybrid functional combined with Lee-Yang-Parr correlation functional)
level and with 6-311G (d, p) basis set. All the computations have been carried out in gas phase.
In order to establish the stable possible conformations, the conformational space of methyl-5-(4-
cyanophenyl)furan-2-carboxylate (MCFC) molecule was scanned with theoretical methods. The
harmonic vibrational frequencies have been calculated at the same level of theory. The
vibrational frequencies were calculated and scaled, and subsequently values have been
compared with the experimental Infrared and Raman spectra. The vibrational modes were
assigned on the basis of TED analysis for 6-311G(d,p) basis set, using SQM program. The
observed and calculated frequencies are found to be in good agreement [1–3].
The Hirshfeld charge, fukui function and molecular docking analysis studies have been
reported. The analysis of the all analysis has been well correlated to the spectroscopic studies.
Additionally, the highest occupied molecular orbital energy (E
HOMO
), lowest unoccupied
molecular orbital energy (E
LUMO
) and the energy gap between E
HOMO
and E
LUMO
(ΔE
HOMO–LUMO
)
have been calculated. The FT-IR spectrum of MCFC molecule is recorded in the region 4000–
400 cm
–1
on Vertex 80 spectrophotometer. The FT-Raman spectrum of MCFC molecule has
been recorded using 1064 nm line of Nd: YAG laser as excitation wavelength in the region 50–
3500 cm
–1
on the Thermo scientific DXR Raman Microscope. The
1
H and
13
C NMR spectra are
taken in solutions and all signals are referenced to TMS on a Bruker Ultrashield NMR
Spectrometer. All NMR spectra are measured at room temperature.
Keywords: Methyl -5-(4-cyanophenyl)furan-2-carboxylate; FT-IR; FT-Raman; DFT
References
[1] M.J. Frisch, et all., Gaussian 03, Revision C.02, Gaussian, Inc., Wallingford, CT, 2004.
[2] H.B. Schlegel, J. Comput. Chem. 3 (1982) 214.
[3] G. Rauhut, P. Pulay, J. Phys. Chem. 99 (1995) 3093.
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