9 papers
Non-Markovian dynamics in ice nucleation
Pablo Montero de Hijes, Sebastian Falkner, Christoph Dellago
In simulation studies of crystallisation, the size of the largest crystalline nucleus is often used as a reaction coordinate to monitor the progress of the nucleation process. Here…
Comparing the Mechanical and Thermodynamic Definitions of Pressure in Ice Nucleation
Pablo Montero de Hijes, Kaihang Shi, Carlos Vega +1
Crystal nucleation studies using hard-sphere and Lennard-Jones models have shown that the pressure within the nucleus is lower than that in the surrounding liquid. Here, we use the…
Hydrogen Bond Topology Reveals Layering of LDL-like and HDL-like Water at its Liquid/Vapor Interface
Pal Jedlovszky, Christoph Dellago, Marcello Sega
The discovery of high-density liquid (HDL) and low-density liquid (LDL) water has been a major success of molecular simulations, yet extending this analysis to interfacial water is…
Structure of the water/magnetite interface from sum frequency generation experiments and neural network based molecular dynamics simulations
Salvatore Romano, Harsharan Kaur, Moritz Zelenka +5
Magnetite, a naturally abundant mineral, frequently interacts with water in both natural settings and various technical applications, making the study of its surface chemistry high…
Unsupervised identification of crystal defects from atomistic potential descriptors
Lukáš Kývala, Pablo Montero De Hijes, Christoph Dellago
Identifying crystal defects is vital for unraveling the origins of many physical phenomena. Traditionally used order parameters are system-dependent and can be computationally expe…
Electron-beam-induced adatom-vacancy-complexes in mono- and bilayer phosphorene
Carsten Speckmann, Andrea Angeletti, Lukáš Kývala +7
Phosphorene, a puckered two-dimensional allotrope of phosphorus, has sparked considerable interest in recent years due to its potential especially for optoelectronic applications w…