scholarly journals Molecular dynamics modeling of cooling of vibrationally highly excited carbon dioxide produced in the photodissociation of organic peroxides in solution

2005 ◽  
Vol 7 (6) ◽  
pp. 1205 ◽  
Author(s):  
Alexander Kandratsenka ◽  
J�rg Schroeder ◽  
Dirk Schwarzer ◽  
Vyacheslav S. Vikhrenko
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Organic Peroxides ◽  
Dynamics Modeling ◽  
Molecular Dynamics Modeling

Molecular dynamics modeling of carbon dioxide, water and natural organic matter in Na-hectorite

2015 ◽  
Vol 17 (36) ◽  
pp. 23356-23367 ◽  
Author(s):  
A. Ozgur Yazaydin ◽  
Geoffrey M. Bowers ◽  
R. James Kirkpatrick
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Organic Matter ◽  
Natural Organic Matter ◽  
Organic Molecules ◽  
Dynamics Modeling ◽  
Scale Interactions ◽  
Molecular Dynamics Modeling ◽  
Molecular Scale ◽  
Insight Into

Molecular dynamics modeling of systems containing a Na-exchanged hectorite and model natural organic matter molecules along with pure H2O, pure CO2, or a mixture of H2O and CO2 provides significant new insight into the molecular scale interactions among silicate surfaces, dissolved cations and organic molecules, H2O and CO2.

scholarly journals Understanding methane/carbon dioxide partitioning in clay nano- and meso-pores with constant reservoir composition molecular dynamics modeling

2019 ◽  
Vol 21 (13) ◽  
pp. 6917-6924 ◽  
Author(s):  
Narasimhan Loganathan ◽  
Geoffrey M. Bowers ◽  
Brice F. Ngouana Wakou ◽  
Andrey G. Kalinichev ◽  
R. James Kirkpatrick ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Clay Minerals ◽  
Md Simulations ◽  
Strong Preference ◽  
Dynamics Modeling ◽  
Molecular Dynamics Modeling ◽  
Methane Carbon

CRC-MD simulations show that nanopores in shales bounded by clay minerals have a strong preference for CO2 relative to CH4.

Molecular Dynamics Modeling the Nano-Identation of Titanium

2021 ◽  
Author(s):  
Peiqiang Yang ◽  
Xueping Zhang ◽  
Zhenqiang Yao ◽  
Rajiv Shivpuri
Keyword(s):  
Molecular Dynamics ◽  
Plastic Deformation ◽  
Titanium Alloys ◽  
Large Scale ◽  
Mechanical Response ◽  
Pure Titanium ◽  
Dynamics Modeling ◽  
Dynamics Model ◽  
Nano Indentation ◽  
Molecular Dynamics Modeling

Abstract Titanium alloys’ excellent mechanical and physical properties make it the most popular material widely used in aerospace, medical, nuclear and other significant industries. The study of titanium alloys mainly focused on the macroscopic mechanical mechanism. However, very few researches addressed the nanostructure of titanium alloys and its mechanical response in Nano-machining due to the difficulty to perform and characterize nano-machining experiment. Compared with nano-machining, nano-indentation is easier to characterize the microscopic plasticity of titanium alloys. This research presents a nano-indentation molecular dynamics model in titanium to address its microstructure alteration, plastic deformation and other mechanical response at the atomistic scale. Based on the molecular dynamics model, a complete nano-indentation cycle, including the loading and unloading stages, is performed by applying Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). The plastic deformation mechanism of nano-indentation of titanium with a rigid diamond ball tip was studied under different indentation velocities. At the same time, the influence of different environment temperatures on the nano-plastic deformation of titanium is analyzed under the condition of constant indentation velocity. The simulation results show that the Young’s modulus of pure titanium calculated based on nano-indentation is about 110GPa, which is very close to the experimental results. The results also show that the mechanical behavior of titanium can be divided into three stages: elastic stage, yield stage and plastic stage during the nano-indentation process. In addition, indentation speed has influence on phase transitions and nucleation of dislocations in the range of 0.1–1.0 Å/ps.

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