Research of Seawater Freezing Based on TIP4P/ICE Potential: A New Algorithm for Generating Proton Disordered Ice Ih
Sign Up to like & getrecommendations! Published in 2022 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2021.139182
Abstract: Abstract we proposed a new algorithm to generate proton disordered ice Ih, which greatly improves the operation efficiency. The direct coexistence technology was used to simulate the freezing of aqueous solution of TIP4P/Ice water and… read more here.
Keywords: proton disordered; new algorithm; disordered ice; tip4p ice ... See more keywords
Nucleation of multi-species crystals: methane cleatrate hydrates, a playground for classical force models
Sign Up to like & getrecommendations! Published in 2024 at "Molecular Physics"
DOI: 10.1080/00268976.2024.2410484
Abstract: Nucleation and growth of methane clathrate hydrates is an exceptional playground to study crystallisation of multi-component, host-guest crystallites when one of the species forming the crystal, the guest, has a higher concentration in the solid… read more here.
Keywords: water; force; methane; ice tip5p ... See more keywords
Structures, dynamics, and hydrogen-bond interactions of antifreeze proteins in TIP4P/Ice water and their dependence on force fields
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DOI: 10.1371/journal.pone.0198887
Abstract: Tenebrio molitor antifreeze protein (TmAFP) was simulated with growing ice-water interfaces at a realistic melting temperature using TIP4P/Ice water model. To test compatibility of protein force fields (FFs) with TIP4P/Ice water, CHARMM, AMBER, and OPLS… read more here.
Keywords: ice water; water; tip4p ice; proteins tip4p ... See more keywords
All-Atom Molecular Dynamics of Pure Water–Methane Gas Hydrate Systems under Pre-Nucleation Conditions: A Direct Comparison between Experiments and Simulations of Transport Properties for the Tip4p/Ice Water Model
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27155019
Abstract: (1) Background: New technologies involving gas hydrates under pre-nucleation conditions such as gas separations and storage have become more prominent. This has necessitated the characterization and modeling of the transport properties of such systems. (2)… read more here.
Keywords: gas; water; pre nucleation; nucleation conditions ... See more keywords