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Camposano, Anthony Val Canillas; Sveinsson, Henrik Andersen & Malthe-Sørenssen, Anders
(2024).
Machine Learning an All-Atom Empirical Force Field for a Water-Silica System.
Show summary
Molecular modeling of the interaction between silica and water provides a better understanding of how water affects rocks and glasses at the nanoscale. Here, we parametrize a new classical dissociative force field for the water–silica system. We create a classical force field capable of reactive interactions between all chemical species in the water–silica system, using the same functional form by Vashishta et al. to describe bulk water, silica, and silica–water interactions. Using a hierarchical genetic algorithm as a global optimizer and the Nelder-Mead simplex algorithm as a local optimizer, we parameterized the Vashishta force field to reproduce the density, transport properties, and vapor-liquid properties of water. We then used the same method to obtain water–silica interaction parameters to reproduce gas phase orthosilicic geometry and silica surface properties such as silanol concentration, heat of immersion, and the wettability angle of water on a silica surface. For oxygen–silicon interactions in silica, we reuse an existing Vashishta potential parameter set that has been parameterized to reproduce bulk mechanical behavior, surface properties, and fracture properties. Our developed force field can be used to study processes such as dissolution, friction, and stress corrosion fracture in the presence of water over a wide range of thermodynamic conditions for larger-scale and longer-scale simulations.
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Camposano, Anthony Val Canillas; Sveinsson, Henrik Andersen & Malthe-Sørenssen, Anders
(2023).
Tuning Vashishta Potential for Water.
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Bakke, Jostein; Langford, Malcolm; Børrud, Elin; Cotner, Sehoya Harris; Engebretsen, Eivind & Graver, Fredrik (Georg Fredrik)
[Show all 14 contributors for this article]
(2023).
Fremtidens høyere utdanning trenger en oppgradering - ikke budsjettkutt!
Khrono.no.
ISSN 1894-8995.
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Sveinsson, Henrik Andersen; Thøgersen, Kjetil & Malthe-Sørenssen, Anders
(2023).
Grain boundary behavior of hydrate–hydrate and ice—ice bicrystals: molecular dynamics insights.
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Schøyen, Vemund Sigmundson; Pettersen, Markus Borud; Holzhousen, Konstantin; Fyhn, Marianne; Malthe-Sørenssen, Anders & Elle Lepperød, Mikkel
(2022).
Coherently Remapping Toroidal Cells But Not Grid Cells are Responsible for Path Integration in Virtual Agents.
bioRxiv.
ISSN 2692-8205.
doi:
10.1101/2022.08.18.504379.
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Idsøe, Ella Maria Cosmovici & Malthe-Sørenssen, Anders
(2021).
Experiences from Establishing a Cross-Disciplinary Honors Program at the University of Oslo.
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Sveinsson, Henrik Andersen; Thøgersen, Kjetil & Malthe-Sørenssen, Anders
(2020).
Grain boundary behavior of hydrate–hydrate and ice–ice bicrystals: Molecular dynamics insights.
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Guren, Marthe Grønlie; Zheng, Xiaojiao; Jamtveit, Bjørn; Hafreager, Anders; Sveinsson, Henrik Andersen & Malthe-Sørenssen, Anders
[Show all 7 contributors for this article]
(2019).
Molecular dynamics simulations of the hydration force and transport properties of a water film during reaction-induced fracturing.
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Fyhn, Marianne; Malthe-Sørenssen, Anders; Mørken, Knut Martin; Nederbragt, Alexander Johan; Odden, Tor Ole & Sundnes, Joakim
(2019).
Beregningsorientering og utdanningsutvikling.
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Odden, Tor Ole & Malthe-Sørenssen, Anders
(2019).
Computational Essays and Computational Literacy at the University of Oslo.
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Razbani, Mohammad Amin; Zehner, Jennifer Simone; Jettestuen, Espen; Røyne, Anja; Sikorski, Pawel & Malthe-Sørenssen, Anders
(2019).
A pore-scale model of microbially induced calcium carbonate precipitation.
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Thøgersen, Kjetil; Schuler, Thomas & Malthe-Sørenssen, Anders
(2019).
Nå er isbreene fravristet noen av sine dypeste hemmeligheter.
[Business/trade/industry journal].
titan.uio.no og Teknisk Ukeblad.
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Plümper, Oliver; Botan, Alexandru; Los, Catharina; Liu, Yang; Malthe-Sørenssen, Anders & Jamtveit, Bjørn
(2019).
Erratum to: Fluid-driven metamorphism of the continental crust governed by nanoscale fluid flow (Nature Geoscience, (2017), 10, 9, (685-690), 10.1038/ngeo3009).
Nature Geoscience.
ISSN 1752-0894.
12(1).
doi:
10.1038/s41561-018-0276-4.
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Sveinsson, Henrik Andersen; Malthe-Sørenssen, Anders & Ning, Fulong
(2018).
Mechanisms of shear fracture in polycrystalline methane hydrates.
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Solbrå, Andreas Våvang; Bergersen, Aslak Wigdahl; van den Brink, Jonas; Malthe-Sørenssen, Anders; Einevoll, Gaute & Halnes, Geir
(2018).
Modeling electrodiffusion in the extracellular space around a morphologically detailed neuron.
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Dragly, Svenn-Arne; Mobarhan, Milad; Lepperød, Mikkel Elle; Tennøe, Simen; Stasik, Alexander Johannes & Fyhn, Marianne
[Show all 8 contributors for this article]
(2018).
Exdir
An alternative to HDF5 that uses Numpy files for data, YAML for metadata and simple directories to define the hierarchy.
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Thøgersen, Kjetil; Malthe-Sørenssen, Anders; Sveinsson, Henrik Andersen & Scheibert, Julien
(2018).
Modeling the onset of frictional sliding.
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Sveinsson, Henrik Andersen; Hafreager, Anders; Vashishta, Priya; Malthe-Sørenssen, Anders & Kalia, Rajiv K.
(2018).
Molecular dynamics simulations of faceting of silicon carbide nanoparticles.
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Hafreager, Anders; Dragly, Svenn-Arne & Malthe-Sørenssen, Anders
(2018).
Increased productivity with real time atomistic simulations using Atomify.
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Karlsen, Emil; Zehner, Jennifer Simone; Razbani, Mohammad Amin; Jettestuen, Espen; Malthe-sørenssen, Anders & Wentzel, Alexander
[Show all 9 contributors for this article]
(2018).
Metabolic modelling, reactive transport modelling, and experimental verification of microbial-induced processes in the production of bio-concrete.
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Aupart, Claire Olga Maryse; Dunkel, Kristina Grete; Angheluta-Bauer, Luiza; Austrheim, Håkon; Ildefonse, Benoit & Malthe-Sørenssen, Anders
[Show all 7 contributors for this article]
(2017).
Grain size distribution evolution in shear zones: a study case in the Leka Ophiolite Complex (LOC).
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Malthe-sørenssen, Anders; Henriksen, Ellen Karoline; Hjorth-Jensen, Morten; Mørken, Knut Martin; Sølna, Hanne & Tellefsen, Cathrine Wahlstrøm
(2017).
Center for computing in science education: fornyelse av utdanning ved integrasjon av beregninger.
Nordic Journal of STEM Education.
ISSN 2535-4574.
1(1),
p. 236–241.
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Malthe-sørenssen, Anders
(2017).
En forskningsnær utdanning ved integrasjon av databeregninger og programmering.
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Malthe-sørenssen, Anders
(2017).
Dyp digital kompetanse - hvordan sikrer vi at studentene blir kompetente i et internasjonal, digital arbeidsmarked.
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Malthe-sørenssen, Anders; Sveinsson, Henrik Andersen; Trømborg, Jørgen Kjoshagen; Thøgersen, Kjetil & scheiber, julien
(2017).
Frictional behavior across scale.
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Malthe-sørenssen, Anders
(2017).
Center for Computing in Science Education.
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Malthe-sørenssen, Anders
(2017).
Integrating computing in undergraduate physics education.
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Malthe-sørenssen, Anders
(2017).
Integration of computing in physics education.
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Sveinsson, Henrik Andersen & Malthe-Sørenssen, Anders
(2017).
Thermally Activated Slow Crack Evolution in Single Crystal Methane Hydrates.
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Mørken, Knut Martin; Hjorth-Jensen, Morten; Langtangen, Hans Petter & Malthe-Sørenssen, Anders
(2016).
How should computers influence the mathematics curriculum?
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Mørken, Knut Martin; Hjorth-Jensen, Morten; Langtangen, Hans Petter & Malthe-Sørenssen, Anders
(2016).
Computing across the curriculum.
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Solbrå, Andreas Våvang; Einevoll, Gaute; Malthe-Sørenssen, Anders & Halnes, Geir
(2016).
A novel electrodiffusive scheme for modeling ion dynamics in neural tissue.
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Solbrå, Andreas Våvang; Malthe-Sørenssen, Anders; Einevoll, Gaute & Halnes, Geir
(2016).
A novel electrodiffusive scheme for modeling ion dynamics in neural tissue.
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Ulven, Ole Ivar & Malthe-Sørenssen, Anders
(2016).
Reaction induced fracturing: chemical-mechanical feedback.
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Sveinsson, Henrik Andersen & Malthe-Sørenssen, Anders
(2016).
Molecular dynamics modeling of tensile cracks in methane hydrates.
Show summary
Production of methane from hydrates is significantly different from producing from a porous matrix, as the material itself disappears during production. Stress heterogeneities arising when methane hydrates dissociate may trigger fractures in the material, and drive further dissociation through fracture of the hydrate. The unstable nature of the gas hydrates renders it di cult to study its mechanical and failure properties experimentally. Even simple characteristics such as the mode I fracture toughness are hard to obtain. In this study, we use molecular dynamics simulations to obtain fracture properties of methane hydrates, with a main focus on crack initiation. We find that on the nanosecond scale, an important crack initiation mechanism is the slow growth of initial cracks due to melting. Rapid cracks start propagating when the system configuration reach a state close to the Griffith fracture criterion from continuum fracture mechanics. The nature of the process taking the system from an uncritical to a critical state is well described by a relation based on Arrhenius’ equation.
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Ulven, Ole Ivar; Sun, WaiChing & Malthe-Sørenssen, Anders
(2015).
Fluid transport in reaction induced fractures.
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Ulven, Ole Ivar; Beinlich, Andreas; Sun, WaiChing; Malthe-Sørenssen, Anders & Austrheim, Håkon Olav
(2015).
Fracture Formation due to Growth of Hydrous Carbonates.
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Mørken, Knut Martin; Hjorth-Jensen, Morten; Langtangen, Hans Petter & Malthe-Sørenssen, Anders
(2015).
Tanker om digital realfagsundervisning.
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Mørken, Knut Martin; Hjorth-Jensen, Morten; Langtangen, Hans Petter & Malthe-Sørenssen, Anders
(2015).
Some reflections on the impact of computers in science education.
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Thøgersen, Kjetil; Hafreager, Anders; Hafver, Andreas & Malthe-Sørenssen, Anders
(2014).
Numerical modeling of processes in extraction of gas from tight reservoirs.
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Ulven, Ole Ivar; Austrheim, Håkon Olav; Hövelmann, Jörn-Erik; Beinlich, Andreas & Malthe-Sørenssen, Anders
(2014).
Fragmentation and Carbonation of Serpentinized Dunites.
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Sveinsson, Henrik Andersen; Trømborg, Jørgen Kjoshagen & Malthe-Sørenssen, Anders
(2014).
Sommervikar ble toppforsker.
[Newspaper].
Dagens Nærlingsliv.
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Høgberget, Jørgen; Røyne, Anja; Malthe-Sørenssen, Anders; Dysthe, Dag Kristian & Jettestuen, Espen
(2014).
Nanoconfined Crystal Growth and Dissolution.
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Trømborg, Jørgen; Amundsen, David Skålid; Thøgersen, Kjetil; Sveinsson, Henrik Andersen; Scheibert, Julien & Malthe-Sørenssen, Anders
(2012).
Modelling the Onset of Frictional Sliding.
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Sveinsson, Henrik Andersen & Malthe-Sørenssen, Anders
(2015).
Molecular Modeling of Fracture in Methane Hydrates.
Universitetet i Oslo.