Related papers: A first-principles machine-learning force field fo…
Machine-learning force fields enable an accurate and universal description of the potential energy surface of molecules and materials on the basis of a training set of ab initio data. However, large-scale applications of these methods rest…
Ice nucleation is greatly important in areas as diverse as climate change, cryobiology, geology or food industry. Predicting the ability of a substrate to induce the nucleation of ice from supercooled water is a difficult problem. Here, we…
Most ice in nature forms thanks to impurities which boost the exceedingly low nucleation rate of pure supercooled water. However, the microscopic details of ice nucleation on these substances remain largely unknown. Here, we have unraveled…
Deposition of water on aerosol particles contributes to ice cloud formation in the atmosphere with implications for the water cycle and climate on Earth. The heterogeneous ice nucleation process is influenced by physico-chemical properties…
Ice nucleation from vapor presents a variety of challenges across a wide range of industries and applications including refrigeration, transportation, and energy generation. However, a rational comprehensive approach to fabricating…
Observations show the multidimensional dynamics of meltwater and distribution of ice layers in the firn on the Greenland Ice Sheet. However, state-of-the-art large-scale models for firn hydrology are essentially one-dimensional, limiting…
The microscopic mechanisms controlling heterogeneous ice nucleation are complex and remain poorly understood. Although good ice nucleators are generally believed to match ice lattice and to bind water, counter examples are often identified.…
Polymers are a versatile class of materials with widespread industrial applications. Advanced computational tools could revolutionize their design, but their complex, multi-scale nature poses significant modeling challenges. Conventional…
Heterogeneous nucleation is the main path to ice formation on Earth. The ice nucleating ability of a certain substrate is mainly determined by both molecular interactions and the structural mismatch between the ice and the substrate…
Looking back at seven decades of highly extensive application in the semiconductor industry, silicon and its native oxide SiO$_2$ are still at the heart of several technological developments. Recently, the fabrication of ultra-thin oxide…
Electrochemical interfaces are of fundamental importance in electrocatalysis, batteries, and metal corrosion. Finite-field methods are one of most reliable approaches for modeling electrochemical interfaces in complete cells under realistic…
The potential of mean force (PMF) between two nano crystals (NCs) represents an effective interaction potential that can be used to study the assembly of NCs to various superstructures. For a given temperature, the effective interaction is…
Aerosol particles play an important role in the climate system by absorbing and scattering radiation and influencing cloud properties. They are also one of the biggest sources of uncertainty for climate modeling. Many climate models do not…
It is surprisingly difficult to freeze water. Almost all ice that forms under "mild" conditions (temperatures > -40 degrees Celsius) requires the presence of a nucleating agent - a solid particle that facilitates the freezing process - such…
In this work, we present an open access database for surface and vacancy-formation energies using classical force-fields (FFs). These quantities are essential in understanding diffusion behavior, nanoparticle formation and catalytic…
In this chapter, we discuss recent advances and new opportunities through methods of machine learning for the field of classical density functional theory, dealing with the equilibrium properties of thermal nano- and micro-particle systems…
The avoidance of water freezing is the holy grail in the cryopreservation of biological samples, food, and organs. Fast cooling rates are used to beat ice nucleation and avoid cell damage. This strategy can be enhanced by applying high…
We investigate with computer simulations the effect of applying an electric field on the water-to-ice transition. We use a combination of state-of-the-art simulation techniques to obtain phase boundaries and crystal growth rates (direct…
The formation of ice affects many aspects of our everyday life as well as technologies such as cryotherapy and cryopreservation. Foreign substances almost always aid water freezing through heterogeneous ice nucleation, but the molecular…
Aerosol particles play an important role in the climate system by absorbing and scattering radiation and influencing cloud properties. They are also one of the biggest sources of uncertainty for climate modeling. Many climate models do not…