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. Predicting nonlinear physical aging of glasses from equilibrium relaxation via the material time
B. Riechers, L. A. Roed, S. Mehri, T. S. Ingebrigtsen, T. Hecksher, J. C. Dyre and K. Niss
Sci. Adv. 8, abl9809 (2022)
2. Excess-entropy scaling in supercooled binary mixtures
I. H. Bell, J. C. Dyre, and T. S. Ingebrigtsen
Nat. Commun. 11, 4300 (2020)
3. 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)
4. 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)