Realistic atomic structure of fly ash-based geopolymer gels: Insights from molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.5121519 ◽

2019 ◽

Vol 151 (6) ◽

pp. 064307 ◽

Author(s):

Gideon A. Lyngdoh ◽

Rajesh Kumar ◽

N. M. Anoop Krishnan ◽

Sumanta Das

Keyword(s):

Molecular Dynamics ◽

Fly Ash ◽

Molecular Dynamics Simulations ◽

Atomic Structure ◽

Dynamics Simulations

Download Full-text

Effects of cooling rate on the atomic structure and glass formation process ofCo90Zr10metallic glass investigated by molecular dynamics simulations

TURKISH JOURNAL OF PHYSICS ◽

10.3906/fiz-1802-26 ◽

2019 ◽

Vol 43 (1) ◽

pp. 11-25 ◽

Author(s):

Murat ÇELTEK ◽

Sedat ŞENGÜL

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Cooling Rate ◽

Atomic Structure ◽

Formation Process ◽

Glass Formation ◽

Dynamics Simulations

Download Full-text

Atomic structure and bonding properties in amorphous Cux(As2S3)1−x by ab initio molecular-dynamics simulations

Journal of Non-Crystalline Solids ◽

10.1016/j.jnoncrysol.2005.11.077 ◽

2006 ◽

Vol 352 (9-20) ◽

pp. 1510-1513 ◽

Author(s):

M. Aniya ◽

F. Shimojo

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Atomic Structure ◽

Ab Initio Molecular Dynamics ◽

Bonding Properties ◽

Structure And Bonding ◽

Dynamics Simulations

Download Full-text

A model of density waves in atomic structure of nanodiamond by molecular dynamics simulations

Diamond and Related Materials ◽

10.1016/j.diamond.2018.10.020 ◽

2019 ◽

Vol 91 ◽

pp. 1-14 ◽

Author(s):

Kazimierz Skrobas ◽

Svitlana Stelmakh ◽

Stanislaw Gierlotka ◽

Bogdan Palosz

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Atomic Structure ◽

Density Waves ◽

Dynamics Simulations

Download Full-text

Atomic structure of Co92-xBxTa8 glassy alloys studied by ab initio molecular dynamics simulations

Authorea ◽

10.22541/au.158557474.40133509 ◽

2020 ◽

Author(s):

Di Ma ◽

Jing Zhang ◽

Yaxin Di ◽

Jianfeng Wang ◽

Shaokang Guan ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Atomic Structure ◽

Ab Initio Molecular Dynamics ◽

Glassy Alloys ◽

Dynamics Simulations

Download Full-text

Modelling the local atomic structure of molybdenum in nuclear waste glasses with ab initio molecular dynamics simulations

Physical Chemistry Chemical Physics ◽

10.1039/c6cp03076a ◽

2016 ◽

Vol 18 (37) ◽

pp. 26125-26132 ◽

Author(s):

Konstantinos Konstantinou ◽

Peter V. Sushko ◽

Dorothy M. Duffy

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Nuclear Waste ◽

Atomic Structure ◽

Chemical Nature ◽

Glass Network ◽

Local Atomic Structure ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

The chemical nature and molar composition of nuclear glass affect the local atomic structure of Mo and its solubility within the glass network.

Download Full-text

Local atomic structure of Co B-based glassy alloys: Ab initio molecular dynamics simulations

Journal of Non-Crystalline Solids ◽

10.1016/j.jnoncrysol.2018.01.011 ◽

2018 ◽

Vol 483 ◽

pp. 118-125

Author(s):

Yaxin Di ◽

Jianfeng Wang ◽

Shijie Zhu ◽

Liguo Wang ◽

Shaokang Guan ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Atomic Structure ◽

Local Atomic Structure ◽

Ab Initio Molecular Dynamics ◽

Glassy Alloys ◽

Dynamics Simulations

Download Full-text

High pressure atomic structure of Zr–Cu metallic glass via EXAFS spectroscopy and molecular dynamics simulations

High Pressure Research ◽

10.1080/08957959.2019.1695797 ◽

2019 ◽

Vol 40 (1) ◽

pp. 54-64 ◽

Author(s):

P. Dziegielewski ◽

O. Mathon ◽

I. Kantor ◽

S. Pascarelli ◽

T. Shinmei ◽

...

Keyword(s):

Molecular Dynamics ◽

High Pressure ◽

Metallic Glass ◽

Molecular Dynamics Simulations ◽

Atomic Structure ◽

Exafs Spectroscopy ◽

Dynamics Simulations

Download Full-text

Molecular Dynamics Simulations of Amorphous Si-C-N Ceramics: Composition Dependence of the Atomic Structure

Journal of the American Ceramic Society ◽

10.1111/j.1151-2916.2003.tb03484.x ◽

2003 ◽

Vol 86 (8) ◽

pp. 1409-1414 ◽

Author(s):

Nicoletta Resta ◽

Christopher Kohler ◽

Hans-Rainer Trebin

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Atomic Structure ◽

Composition Dependence ◽

Amorphous Si ◽

Dynamics Simulations

Download Full-text

Atomic structure of Co 92− x B x Ta 8 glassy alloys studied by ab initio molecular dynamics simulations

International Journal of Quantum Chemistry ◽

10.1002/qua.26406 ◽

2020 ◽

Vol 120 (23) ◽

Author(s):

Di Ma ◽

Jing Zhang ◽

Yaxin Di ◽

Jianfeng Wang ◽

Shaokang Guan ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Atomic Structure ◽

Ab Initio Molecular Dynamics ◽

Glassy Alloys ◽

Dynamics Simulations

Download Full-text

Atomic structure and thermal stability of Pt–Fe bimetallic nanoparticles: from alloy to core/shell architectures

Physical Chemistry Chemical Physics ◽

10.1039/c6cp02454h ◽

2016 ◽

Vol 18 (25) ◽

pp. 17010-17017 ◽

Author(s):

Rao Huang ◽

Yu-Hua Wen ◽

Gui-Fang Shao ◽

Shi-Gang Sun

Keyword(s):

Molecular Dynamics ◽

Thermal Stability ◽

Molecular Dynamics Simulations ◽

Atomic Structure ◽

Bimetallic Nanoparticles ◽

Structure Evolution ◽

Dynamics Simulations ◽

Thermal Stability Of

Molecular dynamics simulations are used to investigate structure evolution and thermal stability of Pt–Fe bimetallic nanoparticles with different architectures.

Download Full-text