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Article
Molecular Dynamics Simulation of Hygroscopic Aging Effects in Epoxy Polymer
The automobile industry is incorporating more lightweight content in car designs to boost fuel-economy. New structural adhesives are needed to mitigate the corrosion and thermal expansion issues associated wit...
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Article
Open AccessThermodynamics of diamond formation from hydrocarbon mixtures in planets
Hydrocarbon mixtures are extremely abundant in the Universe, and diamond formation from them can play a crucial role in sha** the interior structure and evolution of planets. With first-principles accuracy, ...
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Article
Open AccessThermodynamics of high-pressure ice phases explored with atomistic simulations
Most experimentally known high-pressure ice phases have a body-centred cubic (bcc) oxygen lattice. Our large-scale molecular-dynamics simulations with a machine-learning potential indicate that, amongst these ...
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Article
Phase behaviours of superionic water at planetary conditions
Most water in the Universe may be superionic, and its thermodynamic and transport properties are crucial for planetary science but difficult to probe experimentally or theoretically. We use machine learning an...
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Article
A measurement of the equation of state of carbon envelopes of white dwarfs
White dwarfs represent the final state of evolution for most stars1–3. Certain classes of white dwarfs pulsate4,5, leading to observable brightness variations, and analysis of these variations with theoretical st...
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Article
Nanosecond X-ray diffraction of shock-compressed superionic water ice
Since Bridgman’s discovery of five solid water (H2O) ice phases1 in 1912, studies on the extraordinary polymorphism of H2O have documented more than seventeen crystalline and several amorphous ice structures2,3, ...
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Article
Negative differential conductivity in liquid aluminum from real-time quantum simulations
The conduction of electricity in materials is usually described by Ohm’s law, which is a first order approximation to a more complex and non-linear behavior. It is well known that in some semiconductors, the c...
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Article
Experimental evidence for superionic water ice using shock compression
In stark contrast to common ice, Ih, water ice at planetary interior conditions has been predicted to become superionic with fast-diffusing (that is, liquid-like) hydrogen ions moving within a solid lattice of ox...
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Article
Chemical processes in the deep interior of Uranus
The unusual magnetic fields of the planets Uranus and Neptune represent important observables for constraining and develo** deep interior models. Models suggests that the unusual non-dipolar and non-axial ma...
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Article
Ab initio study of the hindered rotation of H2 over benzene.
In the ongoing search for promising compounds for hydrogen storage, novel porous metal-organic frameworks (MOF) have been discovered recently[1]. Well defined binding sites were deduced from inelastic neutron ...
