468 citations · 8.1k across the 126 of their papers we have counts for
129 papers
Monte-Carlo study of Compositional Heterogeneity in Multicomponent Cluster Crystals
Roshan Maharana, Daan Frenkel, Jure Dobnikar
Soft (sub)micron-sized particles with bounded interactions can form cluster crystals, periodic structures in which multiple particles occupy the same lattice site. While the thermo…
Simulations of DNA-origami self-assembly reveal design-dependent nucleation barriers
Alexander Cumberworth, Daan Frenkel, Aleks Reinhardt
Nucleation is the rate-determining step in the kinetics of many self-assembly processes. However, the importance of nucleation in the kinetics of DNA-origami self-assembly, which i…
Temperature Protocols to Guide Selective Self-Assembly of Competing Structures
Arunkumar Bupathy, Daan Frenkel, Srikanth Sastry
Multi-component self-assembly mixtures offer the possibility of encoding multiple target structures with the same set of interacting components. Selective retrieval of one of the s…
Challenges in modelling diffusiophoretic transport
Simón Ramírez-Hinestrosa, Daan Frenkel
The methodology to simulate transport phenomena in bulk systems is well-established. In contrast, there is no clear consensus about the choice of techniques to model cross-transpor…
Thermodynamics and kinetics of crystallisation in deeply supercooled Stillinger-Weber silicon
Yagyik Goswami, Vishwas V. Vasisht, Daan Frenkel +2
We study the kinetics of crystallization in deeply supercooled liquid silicon employing computer simulations and the Stillinger-Weber three body potential. The free energy barriers…
Estimation of the equilibrium free energy for glasses using the Jarzynski equality
H. A. Vinutha, Daan Frenkel
The free energy of glasses cannot be estimated using thermodynamic integration, as glasses are intrinsically not in equilibrium. We present numerical simulations showing that, in c…