Atomistic simulations of a solid/liquid interface: a combined force field and first principles approach to the structure and dynamics of acetonitrile near an anatase surface

In the present work, solidification of hypoeutectic, eutectic and hypereutectic Al-Cu alloys was illustrated by synchrotron X ray imaging, and the CET of hypoeutectic alloy was picked out to thorough investigated. The mechanism of hypoeutectic dendrites fragment behaviors among the nucleation area was studied by in-situ imaging and first-principles computation. The results show that the density difference between the fragments and the enriched melt leads to the movement of the fragments. The ejected fragments contributed to the columnar-eutectic transition and expanded the breadth of mush zone in front of the solid/liquid interface.

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Atomistic simulations of the Fe(001)–Li solid–liquid interface

Fusion Engineering and Design ◽

10.1016/j.fusengdes.2014.06.018 ◽

2014 ◽

Vol 89 (12) ◽

pp. 2894-2901 ◽

Cited By ~ 12

Author(s):

Xianglai Gan ◽

Shifang Xiao ◽

Huiqiu Deng ◽

Xuegui Sun ◽

Xiaofan Li ◽

...

Keyword(s):

Liquid Interface ◽

Atomistic Simulations ◽

Solid Liquid Interface ◽

Solid Liquid

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INDUCED INTERFACES AT NANOSCALES: STRUCTURE AND DYNAMICS

International Journal of Nanoscience ◽

10.1142/s0219581x05003966 ◽

2005 ◽

Vol 04 (05n06) ◽

pp. 995-999

Author(s):

ABHISHEK CHAUDHURI ◽

DEBASISH CHAUDHURI ◽

SURAJIT SENGUPTA

Keyword(s):

Magnetic Field ◽

Nanostructured Materials ◽

Liquid Interface ◽

Atomic Scale ◽

Nonuniform Magnetic Field ◽

External Fields ◽

Structure And Dynamics ◽

Solid Liquid Interface ◽

Solid Liquid

We show how interfaces may be induced in materials using external fields. The structure and the dynamics of these interfaces may then be manipulated externally to achieve desired properties. We discuss three types of such interfaces: an Ising interface in a nonuniform magnetic field, a solid–liquid interface and an interface between a solid and a smectic like phase. In all of these cases we explicitly show how small size, leading to atomic-scale discreteness and stiff constraints produce interesting effects which may have applications in the fabrication of nanostructured materials.

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STM Investigation of Alkylated Thiotriphenylene Monolayers at the Solid–Liquid Interface: Structure and Dynamics

Australian Journal of Chemistry ◽

10.1071/ch06142 ◽

2006 ◽

Vol 59 (6) ◽

pp. 376 ◽

Cited By ~ 6

Author(s):

Matteo Palma ◽

Giuseppina Pace ◽

Olivier Roussel ◽

Yves Geerts ◽

Paolo Samorí

Keyword(s):

Ostwald Ripening ◽

Temporal Evolution ◽

Liquid Interface ◽

Large Contribution ◽

Structure And Dynamics ◽

Domain Boundaries ◽

Molecular Contrast ◽

Solid Liquid Interface ◽

Solid Liquid ◽

Stm Images

We describe a STM investigation of the structure and dynamics of alkylated thiotriphenylene monolayers at the solid–liquid interface. This discotic system was found to pack into two coexisting structural motifs on the basal plane of graphite. The interpretation of the intra-molecular contrast in the STM images showed a large contribution of electronic levels localized on the sulfur atoms bridging the conjugated core with the aliphatic side-chains. The temporal evolution of domain boundaries in a polycrystalline monolayer, explored by recording series of subsequent STM images, revealed an Ostwald ripening phenomenon, namely coarsening in two-dimensional molecular polycrystals.

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How the hydroxylation state of the (110)-rutile TiO2 surface governs its electric double layer properties

Physical Chemistry Chemical Physics ◽

10.1039/d1cp02043a ◽

2021 ◽

Author(s):

Sebastien Groh ◽

Holger-dietrich Sassnick ◽

Victor Ruiz ◽

Joachim Dzubiella

Keyword(s):

Force Field ◽

Double Layer ◽

Electrical Double Layer ◽

Electric Double Layer ◽

Liquid Interface ◽

Oxide Surface ◽

Tio2 Surface ◽

Reactive Force ◽

Solid Liquid Interface ◽

Solid Liquid

The hydroxylation state of an oxide surface is a central property of its solid/liquid interface and its corresponding electrical double layer. This study integrated both a reactive force field (ReaxFF)...

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