Theoretical calculations, molecular dynamics simulations and experimental investigation of the adsorption of cadmium(ii) on amidoxime-chelating cellulose

2019 ◽  
Vol 7 (22) ◽  
pp. 13714-13726 ◽  
Author(s):  
Liuchun Zheng ◽  
Shiping Zhang ◽  
Wen Cheng ◽  
Lijuan Zhang ◽  
Peipei Meng ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Experimental Investigation ◽  
Molecular Dynamics Simulations ◽  
Theoretical Calculations ◽  
Dynamics Simulations ◽  
Amidoxime Group

Cd(ii) binds more favorably with C–NH2 in the amidoxime group of ACCS than with CN–OH.

scholarly journals Arrested dynamics of the dipolar hard sphere model

Soft Matter ◽  
2020 ◽  
Vol 16 (1) ◽  
pp. 170-190 ◽  
Author(s):  
Luis F. Elizondo-Aguilera ◽  
Ernesto C. Cortés-Morales ◽  
Pablo F. Zubieta Rico ◽  
Magdaleno Medina-Noyola ◽  
Ramón Castañeda-Priego ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Hard Sphere ◽  
Theoretical Calculations ◽  
Model System ◽  
Hard Sphere Model ◽  
Dipole Potential ◽  
Sphere Model ◽  
Rigid Spheres ◽  
Dynamics Simulations

We report the results of molecular dynamics simulations and theoretical calculations concerning various dynamical arrest transitions in a model system consisting in N (soft core) rigid spheres interacting through a truncated dipole–dipole potential.

scholarly journals Efficient and organic host–guest room-temperature phosphorescence: tunable triplet–singlet crossing and theoretical calculations for molecular packing

2021 ◽  
Author(s):  
Yunxiang Lei ◽  
Junfang Yang ◽  
Wenbo Dai ◽  
Yisha Lan ◽  
Jianhui Yang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Room Temperature ◽  
Molecular Conformation ◽  
Theoretical Calculations ◽  
Molecular Packing ◽  
Room Temperature Phosphorescence ◽  
Dynamics Simulations

Molecular dynamics simulations were used to simulate the molecular conformation and interaction between hosts and guests. This work provides a new concept for the study of molecular packing for the investigation of the luminescence mechanism.

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