Molecular Dynamic Simulation of Oxaliplatin Diffusion in Poly(lactic acid-co -glycolic acid). Part A: Parameterization and Validation of the Force-Field CVFF

2015 ◽  
Vol 25 (1) ◽  
pp. 45-62 ◽  
Author(s):  
Jurgen Lange ◽  
Fernando Gomes de Souza ◽  
Marcio Nele ◽  
Frederico Wanderley Tavares ◽  
Iuri Soter Viana Segtovich ◽  
...  
Keyword(s):  
Lactic Acid ◽  
Force Field ◽  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
Glycolic Acid ◽  
Poly Lactic Acid

scholarly journals Elastic properties of cement phases using molecular dynamic simulation

2021 ◽  
Author(s):  
Mohamed Arar
Keyword(s):  
Force Field ◽  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Elastic Properties ◽  
Dynamic Simulation ◽  
Young Modulus ◽  
Hydration Products ◽  
Dynamic Simulations ◽  
Packing Factor ◽  
Shed Light

The goal of this thesis is to shed light on the elastic properties, especially the Young modulus, of clinker phases and hydration products of cement paste through molecular dynamic simulation by COMPASS force field. The parameters that can affect the elastic properties of cement phases were also targeted, with special attention paid to analog C-S-H minerals, in which the Tobermorite family and Jennite were simulated to render their structures representative of C-S-H structure. The molecular dynamic simulations of this study show that CO force field can be applicable for most clinker phases and hydration products. Jennite, with its porosity and finite silicate chain accounted for, can be considered the closer and representative structure of C-S-H. In addition, this study confirms the important effect of C/S ratio, packing factor and chain length on elastic properties of C-S-H.

scholarly journals Elastic properties of cement phases using molecular dynamic simulation

2021 ◽  
Author(s):  
Mohamed Arar
Keyword(s):  
Force Field ◽  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Elastic Properties ◽  
Dynamic Simulation ◽  
Young Modulus ◽  
Hydration Products ◽  
Dynamic Simulations ◽  
Packing Factor ◽  
Shed Light

The goal of this thesis is to shed light on the elastic properties, especially the Young modulus, of clinker phases and hydration products of cement paste through molecular dynamic simulation by COMPASS force field. The parameters that can affect the elastic properties of cement phases were also targeted, with special attention paid to analog C-S-H minerals, in which the Tobermorite family and Jennite were simulated to render their structures representative of C-S-H structure. The molecular dynamic simulations of this study show that CO force field can be applicable for most clinker phases and hydration products. Jennite, with its porosity and finite silicate chain accounted for, can be considered the closer and representative structure of C-S-H. In addition, this study confirms the important effect of C/S ratio, packing factor and chain length on elastic properties of C-S-H.

Molecular dynamic simulation for thermal decomposition of RDX with nano-AlH3 particles

2018 ◽  
Vol 20 (20) ◽  
pp. 14192-14199 ◽  
Author(s):  
Cui-Fang Li ◽  
Zheng Mei ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Thermal Decomposition ◽  
Force Field ◽  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
High Explosive ◽  
Reaxff Force Field

Reactive molecular dynamic simulation of a high explosive, RDX, mixed with AlH3 nanoparticles was performed by a newly parameterized ReaxFF force field.

Sign in / Sign up

Export Citation Format

Share Document