27 citations · 58 across the 13 of their papers we have counts for
13 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…
Towards decoding the structure of water-magnetite interface
Salvatore Romano, Harsharan Kaur, Moritz Zelenka +9
The molecular structure of water at iron-oxide interfaces is determined by the protonation state, orientation and population of interfacial OH species. These microscopic features c…
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…
Structure and dynamics of the magnetite(001)/water interface from molecular dynamics simulations based on a neural network potential
Salvatore Romano, Pablo Montero de Hijes, Matthias Meier +3
The magnetite/water interface is commonly found in nature and plays a crucial role in various technological applications. However, our understanding of its structural and dynamical…
Thermodynamics of alkali feldspar solid solutions with varying Al-Si order: atomistic simulations using a neural network potential
Alexander Gorfer, David Heuser, Rainer Abart +1
The thermodynamic mixing properties of alkali feldspar solid solutions between the Na and K end members were computed through atomistic simulations using a neural network potential…
Mechanism and kinetics of sodium diffusion in Na-feldspar from neural network based atomistic simulations
Alexander Gorfer, Rainer Abart, Christoph Dellago
Alkali diffusion is a first-order control for microstructure and compositional evolution of feldspar during cooling from high temperatures of primary magmatic or metamorphic crysta…
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…
Structure and thermodynamics of defects in Na-feldspar from a neural network potential
Alexander Gorfer, Rainer Abart, Christoph Dellago
The diffusive phase transformations occurring in feldspar, a common mineral in the crust of the Earth, are essential for reconstructing the thermal histories of magmatic and metamo…
Comparing machine learning potentials for water: Kernel-based regression and Behler-Parrinello neural networks
Pablo Montero de Hijes, Christoph Dellago, Ryosuke Jinnouchi +2
In this paper we investigate the performance of different machine learning potentials (MLPs) in predicting key thermodynamic properties of water using RPBE+D3. Specifically, we scr…
The kinetics of the ice-water interface from ab initio machine learning simulations
Pablo Montero de Hijes, Salvatore Romano, Alexander Gorfer +1
Molecular simulations employing empiric force fields have provided valuable knowledge about the ice growth process in the last decade. The development of novel computational techni…
Non-equilibrium simulations of thermally induced electric fields in water
Peter Wirnsberger, Domagoj Fijan, Anđela Šarić +3
Using non-equilibrium molecular dynamics simulations, it has been recently demonstrated that water molecules align in response to an imposed temperature gradient, resulting in an e…