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Computational Physics

Computer Simulations in Physics

Computational physics
Computational physics is the study and
implementation of numerical algorithms
to solve problems in Physics for which a
quantitative theory already exists.
Computational physics is the
intermediate branch between theoretical
and experimental physics

Quantitative Theory +
+Experiment Conception +
+Computer =
=Numerical Experiment=
=Computer Experiment=
=Computational Experiment

Applications of computational
physics
Computation now represents an essential
component of modern research in:
accelerator physics
Astrophysics
fluid mechanics
lattice field theory/lattice gauge theory
(especially lattice quantum chromodynamics),
plasma physics (see plasma modeling)
solid state physics

Molecular Dynamics
Simulations
F = ma
miai = Fi1 + Fi2 + Fi3 + + FiN,
where i = 1, 2, , N; N>100

Ion Formation from Charged


Nanodroplets
in Electrospray Ionization

Simulate the solvatochromism of


betaine-30 in BMIM[PF6]
Solvatochromism is the ability of a chemical substance
to change color due to a change in solvent polarity.

A water molecule, a commonlyused example of polarity. The two


charges are present with a negative
charge in the middle (red shade),
and a positive charge at the ends
(blue shade).

betaine-30

Time-Dependence of
The Spectral Shift

Direction between positions of ion


center in basic and excited state

Electrical Field

Znamenskiy, V. S.; Green, M. E. Topological Changes of


Hydrogen Bonding of Water with Acetic Acid: AIM and
NBO Studies. J. Phys. Chem. A.; 2004; 108(31); 65436553.

Quantum Calculations on
Hydrogen Bonds in Certain
Water Clusters Show
Cooperative Effects

E(D) = C1D +C2D2