Fundamental fanlarni rivojlantirish istiqbollari
Международная научно-техническая конференция «Практическое применение технических и
цифровых технологий и их инновационных решений», ТАТУФФ, Фергана, 4 мая 2023 г.
397
This ion-water interaction results in re-orientation of water dipoles in the
vicinity of the ion, thus disrupting the hydrogen bond network. Consequently,
the local structure can almost be characterized as
a pre-formed ion with the
weak bonding to the remaining liquid forms.
When on the surface are present atoms as Na, K and Li, they form with
analyte by molecules quasi- ions. Imaging of MALDI samples shows that the
position of analyte molecules and alkali ions highly correlated. The information
of alkali attached ions is additionally dependent on
the chemical structure of
anylite molecule. We have chosen 4 layers of water with atom Na. This system
equilibrated 20 ps. The first case when atom Na is on the surface, and the second
one between layers 2-3. The computational results show that on the mass
spectrum a few intensive peaks are observed. At the mass spectrum are observed
high intensive peak corresponds to molecule H
2
O.
In the mass spectrum also
observed peaks which corresponded to the water clusters and Au atoms. The
water clusters are consists 2
ionic water clusters. This is a case when ions Na+ located on the top of water
molecules which are shown in fig.2a. In this cluster Na ions formed bonds with
H atoms. And large cluster are consists 32-45 water molecules. Our results
shows that the preferred orientation of water molecules around a central cation,
however, is similar to the orientation around a central water molecule, i.e., the
cation in water does not introduce a large perturbation and the hydrogen bond
network retains its structural identity near the cation.
These results are
interesting for mass spectrometry of molecules, study of surfaces and biological
molecules.
References
1.B.J.Garrison, A.D.Delcorte, K.D.Krantzman.Acc.Chem.Res.33(2000)
69.
2. S.J.Stuart, A.B.Tutein, J.A.Harrison. J.Chem.Phys.112(2000) 6472.
3. B.J.Garrison, D.Srivastava, P.B.S.Kodali. Modelling of Surface
Processes as Exemplified by Hydrocarbon Reactions. Chem. Rev.
1996, 96, 1327-1341.
4. B.J.Garrison,D.Srivastava. Potential Energy Surfaces for Chemical
Reactions at Solid Surfaces. Annu. Rev. Phys. Chem. 1995, 46, 373-
394.
Песпективы развития фундаментальных наук
Международная научно-техническая конференция «Практическое применение технических и
цифровых технологий и их инновационных решений», ТАТУФФ, Фергана, 4 мая 2023 г.
