Effects of temperature, concentration, and isomer on the hydration structure in monosaccharide solutions

2017 ◽  
Vol 19 (23) ◽  
pp. 15239-15246 ◽  
Author(s):  
Katsufumi Tomobe ◽  
Eiji Yamamoto ◽  
Masato Yasui ◽  
Kenji Yasuoka
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Hydration Structure ◽  
Effects Of Temperature ◽  
Dynamics Simulations

In this study, we elucidated the effects of temperature, concentration, and isomer on the hydration structure in monosaccharide solutions using molecular dynamics simulations.

scholarly journals Effects of temperature and pore structure on the release of methane in zeolite nanochannels

RSC Advances ◽  
2019 ◽  
Vol 9 (17) ◽  
pp. 9546-9554 ◽  
Author(s):  
Xu Cheng ◽  
Zhigang Li ◽  
Ya-Ling He
Keyword(s):  
Molecular Dynamics ◽  
Pore Structure ◽  
Molecular Dynamics Simulations ◽  
Pore Size ◽  
Effects Of Temperature ◽  
Dynamics Simulations

The effects of temperature and pore size on release of methane in zeolite nanochannels is investigated by molecular dynamics simulations.

Phase transition-like behavior of the water monolayer close to the polarized surface of a nanotube

2018 ◽  
Vol 20 (31) ◽  
pp. 20391-20397 ◽  
Author(s):  
Li Zeng ◽  
Xiaoyan Zhou ◽  
Xiao Huang ◽  
Hangjun Lu
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dynamical Behavior ◽  
Charged Surface ◽  
Water Layers ◽  
Effects Of Temperature ◽  
Polarized Surface ◽  
Dynamics Simulations

By molecular dynamics simulations, we have investigated effects of temperature on the dynamical behavior of water layers at the charged surface of a nanotube.

scholarly journals Hydration Structure of the Barite (001)–Water Interface: Comparison of X-ray Reflectivity with Molecular Dynamics Simulations

2017 ◽  
Vol 121 (22) ◽  
pp. 12236-12248 ◽  
Author(s):  
Jacquelyn N. Bracco ◽  
Sang Soo Lee ◽  
Joanne E. Stubbs ◽  
Peter J. Eng ◽  
Frank Heberling ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Water Interface ◽  
X Ray ◽  
Hydration Structure ◽  
Dynamics Simulations

How does low temperature coupled with different pressures affect initiation mechanisms and subsequent decompositions in nitramine explosive HMX?

2015 ◽  
Vol 17 (35) ◽  
pp. 22823-22831 ◽  
Author(s):  
Qiong Wu ◽  
Guolin Xiong ◽  
Weihua Zhu ◽  
Heming Xiao
Keyword(s):  
Molecular Dynamics ◽  
Low Temperature ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Coupling Effects ◽  
Effects Of Temperature ◽  
Dynamics Simulations ◽  
Subsequent Chemical

We have performed ab initio molecular dynamics simulations to study coupling effects of temperature (534–873 K) and pressure (1–20 GPa) on the initiation mechanisms and subsequent chemical decompositions of nitramine explosive 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX).

Sign in / Sign up

Export Citation Format

Share Document