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Minimum in the pressure dependence of the interfacial free energy between ice Ih and water
P. Montero de Hijes, J. R. Espinosa, C. Vega +1
Despite the importance of ice nucleation, this process has been barely explored at negative pressures. Here, we study homogeneous ice nucleation in stretched water by means of Mole…
High-density liquid (HDL) adsorption at the supercooled water/vapor interface and its possible relation to the second surface tension inflection point
Alexander Gorfer, Christoph Dellago, Marcello Sega
We investigate the properties of water along the liquid/vapor coexistence line in the supercooled regime down to the no-man's land. Extensive molecular dynamics simulations of the…
Ab-initio Structure and Thermodynamics of the RPBE-D3 Water/Vapor Interface by Neural-Network Molecular Dynamics
Oliver Wohlfahrt, Christoph Dellago, Marcello Sega
Aided by a neural network representation of the density functional theory (DFT) potential energy landscape of water in the RPBE approximation corrected for dispersion, we calculate…
The Generic Unfolding of a Biomimetic Polymer during Force Spectroscopy
Aviel Chaimovich, Christian Leitold, Christoph Dellago
With the help of force spectroscopy, several analytical theories aim at estimating the rate coefficient of folding for various proteins. Nevertheless, a chief bottleneck lies in th…
Hierarchical self-assembly of anisotropic colloidal platelets
Carina Karner, Christoph Dellago, Emanuela Bianchi
Anisotropy at the level of the inter-particle interaction provides the particles with specific instructions for the self-assembly of target structures. The ability to synthesize no…
How patchiness controls the properties of chain-like assemblies of colloidal platelets
Carina Karner, Christoph Dellago, Emanuela Bianchi
Patchy colloidal platelets with convex, non-spherical shapes have been realized with different materials at length scales ranging from nanometers to microns. While the assembly of…
Design of patchy rhombi: from close-packed tilings to open lattices
Carina Karner, Emanuela Bianchi, Christoph Dellago
In the realm of functional materials, the production of two-dimensional structures with tuneable porosity is of paramount relevance for many practical applications: surfaces with r…
On the reaction coordinate for seeded crystallisation
S. Jungblut, C. Dellago
Small pre-structured seeds introduced into an undercooled fluid are known to increase the crystal nucleation rate by some orders of magnitude, if the structure of the seeds is comm…
Caveats of mean first-passage time methods applied to the crystallization transition: effects of non-Markovianity
S. Jungblut, C. Dellago
Using the crystallization transition in a Lennard-Jones fluid as example, we show that mean first-passage time based methods may underestimate the reaction rates. We trace the reas…
Long-range dispersion effects on the water/vapor interface simulated using the most common models
Marcello Sega, Christoph Dellago
The long-range contribution to dispersion forces is known to have a major impact on the properties of inhomogeneous fluids, and its correct treatment is increasingly recognized as…
Universal criterion for designability of heteropolymers
Chiara Cardelli, Valentino Bianco, Lorenzo Rovigatti +4
Proteins are an example of heteropolymers able to self-assemble in specific target structures. The self-assembly of designed artificial heteropolymers is still, to the best of our…
Nucleation and structural growth of cluster crystals
Christian Leitold, Christoph Dellago
We study the nucleation of crystalline cluster phases in the generalized exponential model with exponent n=4. Due to the finite value of this pair potential for zero separation, at…
Self-assembly of DNA-functionalized colloids
Panagiotis E. Theodorakis, Nikolaos G. Fytas, Gerhard Kahl +1
Colloidal particles grafted with single-stranded DNA (ssDNA) chains can self-assemble into a number of different crystalline structures, where hybridization of the ssDNA chains cre…
Folding mechanism of a polymer chain with short-range attractions
Christian Leitold, Christoph Dellago
We investigate the crystallization of a single, flexible homopolymer chain using transition path sampling (TPS). The chain consists of N identical spherical monomers evolved accord…
Entropy and Kinetics of Point-Defects in Two-Dimensional Dipolar Crystals
Wolfgang Lechner, David Polster, Georg Maret +2
We study in experiment and with computer simulation the free energy and the kinetics of vacancy and interstitial defects in two-dimensional dipolar crystals. The defects appear in…
A string reaction coordinate for the folding of a polymer chain
Christian Leitold, Wolfgang Lechner, Christoph Dellago
We investigate the crystallization mechanism of a single, flexible homopolymer chain with short range attractions. For a sufficiently narrow attractive well, the system undergoes a…
The configurational space of colloidal patchy polymers with heterogeneous sequences
Ivan Coluzza, Christoph Dellago
In this work we characterize the configurational space of a short chain of colloidal particles as function of the range of directional and heterogeneous isotropic interactions. The…
Point defects in two-dimensional colloidal crystals: simulation vs. elasticity theory
Wolfgang Lechner, Christoph Dellago
Using numerical and analytical calculations we study the structure of vacancies and interstitials in two-dimensional colloidal crystals. In particular, we compare the displacement…
Accurate determination of crystal structures based on averaged local bond order parameters
Wolfgang Lechner, Christoph Dellago
Local bond order parameters based on spherical harmonics, also known as Steinhardt order parameters, are often used to determine crystal structures in molecular simulations. Here w…
Displacement fields of point defects in two-dimensional colloidal crystals
Wolfgang Lechner, Elisabeth Schöll-Paschinger, Christoph Dellago
Point defects such as interstitials, vacancies, and impurities in otherwise perfect crystals induce complex displacement fields that are of long-range nature. In the present paper…
Biasing the center of charge in molecular dynamics simulations with empirical valence bond models: free energetics of an excess proton in a water droplet
Jürgen Köfinger, Christoph Dellago
Multistate empirical valence bond (EVB) models provide an accurate description of the energetics of proton transfer and solvation in complex molecular systems and can be efficientl…
Kinetics and mechanism of proton transport across membrane nanopores
Christoph Dellago, Gerhard Hummer
We use computer simulations to study the kinetics and mechanism of proton passage through a narrow-pore carbon-nanotube membrane separating reservoirs of liquid water. Free energy…