I use molecular dynamics (MD) computer simulations to study supercooled liquids and glasses. MD is a highly versatile technique
where you can follow the movement of the indivual molecules by solving Newton's second law
$$ \textbf{F}_{i} = m_{i} \cdot \frac{d^{2}\textbf{r}_{i}}{dt^{2}}, $$
via a numerical integrator (here the Verlet algorithm)
$$ \text{r}_{i}(t+\Delta t) = 2\textbf{r}_{i}(t) - \textbf{r}_{i}(t-\Delta t) + \Delta t^{2}\textbf{F}_{i}/m_{i}. $$
A snapshot of a MD simulation is given below (Fig. 1) and shows N particles in a box at a constant volume V where Newton's second law is solved numerically for each particle. From the
resulting motion one can calculate any property of interest, for instance the mean-square displacement \( \langle (\Delta \textbf{r}_{i})^{2} \rangle \) which is related to
the macroscopic diffusion coefficient D in Fick's law.
In my research, I have developed algorithms for MD. For example, a new NVU dynamics which keeps the potential energy U constant instead of the total energy E in Newtonian dynamics. My research also focuses on
1. Excess-entropy scaling.
2. Shear thinning.
3. Crystallization in supercooled liquids.
4. Nanoconfined liquids.
5. Quasiuniversality of mixtures.
6. Roskilde-simple liquids.
Additionally, I am involved in the development of the GPU MD code named RUMD which is very
fast for smaller system sizes (less than a million particles). Every year in August, in
the Royal Danish Academy of Sciences and Letters, I organize the Topical Meeting on Molecular Dynamics
series (see the 2020 flyer) .
If you would like to know more
about my research please follow this link or send me a mail (see under Contact).
1. Excess-entropy scaling in supercooled binary mixtures
I. H. Bell, J. C. Dyre, and T. S. Ingebrigtsen
Nat. Commun. 11, 4300 (2020)
2. Crystallization instability in glass-forming mixtures
T. S. Ingebrigtsen, J. C. Dyre, T. B. Schrøder, and C. P. Royall
Phys. Rev. X 9, 031016 (2019)
3. Structural predictor for nonlinear sheared dynamics in simple glass-forming liquids
T. S. Ingebrigtsen, and H. Tanaka
Proc. Natl. Acad. Sci. U.S.A. 115, 87 (2018)