Computer modelling in chemistry
- master computational practice
Article reading and
calculation report tasks for the lab of András Baranyai and Gergely Tóth
held on 3rd
September, 2020 room Chemistry 534
Unfortunately, a part of the students was not able
to take part on the practice. Maybe, it was due to the lack of information,
e.g., lack of schedule in the Neptun system. Usually
there are two tasks after the practice, one relates to the calculations
performed and one to the understanding of an article and writing a summary. Now,
the students skipped the practice have to write only an article summary, but in
a longer format. The articles to be reported can be downloaded by clicking in
the row of the student name. In some cases, there are additional articles to be
used during the report on the numerical results. These articles are need not to
be summarized. The deadline of the article and the calculation reports
is 30th of September. Please send it in PDF to toth@chem.elte.hu. Hungarian students may
write the reports in Hungarian.
Tasks
for students taking part on the practice:
a) 2-3
pages long report on a journal article. The emphasis is on the
understanding of the aims and goals of the article (e.g. new method and results)
and its interpretation using your own words.
b) 1-2 pages long report. It
starts with a short description of the simulation including data like number of
particles, number of steps, potential function and the used method. Thereafter
the asked figures are to be presented together with discussion of the figures.
In some cases small theoretical calculations are asked, too.
Liquid
argon: Monte Carlo simulation, 200
Lennard-Jones particles (T in the first case = 88K), 500000 MC trials.
M. Baglyas – graph on
the temperature dependence of pair-correlation function, article to summarize
Flexible BJH water,
molecular dynamics (200 molecules, 298.3 K, 20000 timestep,
Δt=0,2
fs, NVT canonical)
B. Széles - H and O autocorrelation functions and spectral densities, discussion of the peaks in the spectral
densities, (material
to help the
understanding of the velocity projections in the report part), , article to
be summarized
P. Varga - O and centre of mass autocorrelation functions and spectral densities, discussion of the peaks in the
spectral densities, (material
to help the
understanding of the velocity projections in the report part) , article to be summarized
B. Keresztes – rotational autocorrelation functions and spectral densities, moment of inertia calculation on the principal
axis of water, article
to be summarized
Á. Szirmai – intramolecular
vibrational autocorrelation
functions and spectral densities, , discussion of the peaks in the
spectral densities, , (material
to help the
understanding of the velocity projections in the report part), , article to be summarized
Crystal
growth, Kinetic Monte Carlo simulation
L. Tulipán – figures
on urea crystals grown in water and methanol, article to be summarized
B. Kozma – figures on
urea crystals grown in water and methanol, article to be summarized
Tasks
for students were not able to take part on the practice:
a) 3-5
pages long report on a journal article. The emphasis is on the
understanding of the aims and goals of the article (e.g. new method and results)
and its interpretation using your own words. The selected articles are more
complex ones than those of the other students.
D. Forray –article to be reported
Reis
Fernando Felipe – article to be reported
B. Bónis –article to be reported
G. Tóth, last modified 4th September, 2020