Zobrazeno 1 - 10
of 1 032
pro vyhledávání: '"Frenkel, Daan"'
Publikováno v:
Nano Lett. 22, 6916 (2022)
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 involves both the binding of staple strands and the folding of the scaf
Externí odkaz:
http://arxiv.org/abs/2204.02499
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 stored structures has been attempted by preparing an initial state that
Externí odkaz:
http://arxiv.org/abs/2110.11274
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-transport phenomena and phoretic transport, mainly because some of the hydrody
Externí odkaz:
http://arxiv.org/abs/2109.03416
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 to crystallisation are computed using umbrella sampling Monte Carlo s
Externí odkaz:
http://arxiv.org/abs/2108.13749
Autor:
Vinutha, H. A., Frenkel, Daan
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 contrast, plausible free-energy estimates of a Kob-Andersen glass can b
Externí odkaz:
http://arxiv.org/abs/2106.00879
Publikováno v:
Soft Matter, 15 (47), 9625-9631 (2019)
Hard-sphere model systems are well-suited in both experiment and simulations to investigate fundamental aspects of the crystallization of fluids. In experiments on colloidal models of hard-sphere fluids, the uid is unavoidably at contact with the wal
Externí odkaz:
http://arxiv.org/abs/2104.13116
Publikováno v:
J. Chem. Phys. 154, 191101 (2021)
Building upon recent developments of force-based estimators with a reduced variance for the computation of densities, radial distribution functions or local transport properties from molecular simulations, we show that the variance can be further red
Externí odkaz:
http://arxiv.org/abs/2104.05038
Autor:
Vinutha, H. A., Frenkel, Daan
Using a recently developed technique to estimate the equilibrium free energy of glassy materials, we explore if equilibrium simulation methods can be used to estimate the solubility of amorphous solids. As an illustration, we compute the chemical pot
Externí odkaz:
http://arxiv.org/abs/2103.05450