MD simulations of soft matter

Previous and Current Research

Current Research:

The determination of the influence of external damage (solvent molecules, temperature, concentration and et. all) on the formation of dynamics  heterogeneity of molecular, ionic liquids, bioliquids by means MD simulation:

• relaxation processes in water solutions, ionic liquids;

• mechanisms of the diffusion of polar and non-polar substances in water solutions, ionic liquids;

• model representation of diffusion near the triple point of argon.

Past research:

The determination of the influence of external damage (solvent molecules, temperature, concentration and et. all) on the formation of structure of molecular and ionic liquids, Raman spectroscopy of liquids:

• The influence of radiation emission on the thermodynamic and structural dynamic properties of liquid biosystems;

• Temperature and temporal heterogeneities of water dynamics in the physiological temperature range;

• water dynamics on conformation changes of albumin in pre-denaturation state

• Raman spectroscopy of aromatic hydrocarbons, alcohols and alkanes;

• Fermi-resonance in alcohols and alkanes.

Methodological and Technical Expertise

• understanding of theoretical principles, including kinetics, thermodynamics, and quantum chemistry, molecular physics and thermodynamics;

• spectroscopy of liquids; problem-solving skills and an interest in solving basic and applied research problems;

• skills in adapting and integrating computer software (DL_POLY, VMD, NAMD and et .all) for MD simulation of soft matter, liquids and bioliquids.

Selected Publications

1.    Atamas N. et al. Temperature and temporal heterogeneities of water dynamics in the physiological temperature range //Journal of Molecular Liquids. – 2021. – Т. 340. – С. 117201.      https://doi.org/10.1016/j.molliq.2021.117201

2.    Atamas N. A. et al. Strongly diluted dimethyl-imidazolium chloride–alcohol solutions: solvents are structurally different but dynamic heterogeneities are similar //RSC Advances. – 2021. – Т. 11. – №. 59. – С. 37307-37316. https://doi.org/10.1039/D1RA05633F

3.    Atamas N. et al. The effect of water dynamics on conformation changes of albumin in pre-denaturation state: photon correlation spectroscopy and simulation //Journal of Molecular Liquids. – 2017. – Т. 235. – С. 17-23. https://doi.org/10.1016/j.molliq.2017.01.017

4.    Shen X., Atamas N. A., Zhang F. S. Competition between Na+ and Rb+ in the minor groove of DNA //Physical Review E. – 2012. – Т. 85. – №. 5. – С. 051913. https://doi.org/10.1021/ja049930z

5.    Hanke C. G., Atamas N. A., Lynden-Bell R. M. Solvation of small molecules in imidazolium ionic liquids: a simulation study //Green Chemistry. – 2002. – Т. 4. – №. 2. – С. 107-111. DOI: 10.1039/B109179B

6.    Atamas A. A., Atamas N. A., Bulavin L. A. Structure correlations of water molecules in a concentrated aqueous solution of ethanol //Journal of molecular liquids. – 2005. – Т. 120. – №. 1-3. – С. 15-17.Atamas N. A. et al. DOI10.1016/j.molliq.2004.07.073

7.    Anharmonic interactions and Fermi resonance in the vibrational spectra of alcohols //Journal of molecular structure. – 2002. – Т. 605. – №. 2-3. – С. 187-198.       https://doi.org/10.1016/S0022-2860(01)00762-1

8.    Lynden-Bell R. M., Atamas A. A et al. Chemical potentials of water and organic solutes in imidazolium ionic liquids: a simulation study //Molecular Physics. – 2002. – Т. 100. – №. 20. – С. 3225-3229. https://doi.org/10.1080/00268970210159488

9.    Atamas N. A. et al. Anharmonic interactions and Fermi resonance in the vibrational spectra of alcohols //Journal of molecular structure. – 2002. – Т. 605. – №. 2-3. – С. 187-198. https://doi.org/10.1016/S0022-2860(01)00762-1

https://orcid.org/0000-0002-1897-1951?lang=en

https://scholar.google.com/citations?user=zJszRBUAAAAJ&hl=ru

https://publons.com/researcher/3414980/nataliia-atamas/

Contacts

+38 095 0172848, atamasphys@mail.univ.kiev.ua