Solubility of Cellulose in Supercritical Water Studied by Molecular Dynamics Simulations

2015 ◽  
Vol 119 (13) ◽  
pp. 4739-4748 ◽  
Author(s):  
Lasse K. Tolonen ◽  
Malin Bergenstråhle-Wohlert ◽  
Herbert Sixta ◽  
Jakob Wohlert
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Supercritical Water ◽  
Dynamics Simulations

Heterogeneous character of supercritical water at 400 °C and different densities unveiled by simulation

RSC Advances ◽  
2016 ◽  
Vol 6 (36) ◽  
pp. 30484-30487 ◽  
Author(s):  
Noureddine Metatla ◽  
Fabien Lafond ◽  
Jean-Paul Jay-Gerin ◽  
Armand Soldera
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Supercritical Water ◽  
Dynamics Simulations ◽  
Clustering Behavior

Molecular dynamics simulations are used to examine the molecular microstructures and the “clustering” behavior of supercritical water at 400 °C and different densities.

PROPERTIES OF AQUEOUS SYSTEMS RELEVANT TO THE SCWR VIA MOLECULAR DYNAMICS SIMULATIONS

2015 ◽  
Vol 4 (1) ◽  
pp. 9-22 ◽  
Author(s):  
Dimitrios Kallikragas ◽  
David Guzonas ◽  
Igor Svishchev
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Supercritical Water ◽  
Iron Hydroxide ◽  
Water Structure ◽  
Heat Transfer Fluid ◽  
Surface Separation ◽  
Gen Iv ◽  
Dynamics Simulations ◽  
Supercritical Water Cooled Reactor

Supercritical water (SCW) is the intended heat transfer fluid in the proposed GEN-IV supercritical water cooled reactor (SCWR). The oxidative environment poses challenges in choosing appropriate design materials and understanding the behaviour of SCW at the nanoscale within crevices of the passivation layer is needed for developing a control strategy to minimize corrosion. Molecular dynamics simulations have been employed to investigate molecular structure and diffusion of water and chloride in nanometer-spaced iron hydroxide surfaces. Results demonstrate that water is more likely to accumulate on the surface at low-density conditions. The effect of confinement on the water structure diminishes with as little as 20 Å of surface separation. Clustering and the accumulation of water at the surface imply that the SCWR will be most susceptible to pitting corrosion and stress corrosion cracking. A parameterized equation is provided that gives the diffusion coefficients of O2, H2, and OH radical in high temperature and SCW.

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