Molecular dynamics study of size and cooling rate effects on physical properties of Niobium nanoclusters

2018 ◽  
Vol 56 (6) ◽  
pp. 2710-2717 ◽  
Author(s):  
S. Abdeslam ◽  
T. Chihi
Polymers ◽  
2020 ◽  
Vol 12 (12) ◽  
pp. 2998
Author(s):  
Mohammed Nadeem Bijle ◽  
Manikandan Ekambaram ◽  
Edward Lo ◽  
Cynthia Yiu

The in vitro study objectives were to investigate the effect of arginine (Arg) incorporation in a 5% sodium fluoride (NaF) varnish on its physical and chemical properties including F/Arg release. Six experimental formulations were prepared with L-arginine (L-Arg) and L-arginine monohydrochloride at 2%, 4%, and 8% w/v in a 5% NaF varnish, which served as a control. The varnishes were subjected to assessments for adhesion, viscosity, and NaF extraction. Molecular dynamics were simulated to identify post-dynamics total energy for NaF=Arg/Arg>NaF/Arg<NaF concentrations. The Arg/F varnish release profiles were determined in polyacrylic lactate buffer (pH-4.5; 7 days) and artificial saliva (pH-7; 1 h, 24 h, and 12 weeks). Incorporation of L-Arg in NaF varnish significantly influences physical properties ameliorating retention (p < 0.001). L-Arg in NaF varnish institutes the Arg-F complex. Molecular dynamics suggests that NaF>Arg concentration denotes the stabilized environment compared to NaF<Arg (p < 0.001). The 2% Arg-NaF exhibits periodic perennial Arg/F release and shows significantly higher integrated mean F release than NaF (p < 0.001). Incorporating 2% L-arginine in 5% NaF varnish improves its physical properties and renders a stable matrix with enduring higher F/Arg release than control.


2016 ◽  
Vol 18 (26) ◽  
pp. 17461-17469 ◽  
Author(s):  
Z. Y. Hou ◽  
K. J. Dong ◽  
Z. A. Tian ◽  
R. S. Liu ◽  
Z. Wang ◽  
...  

The effect of the cooling rate on the solidification process of liquid aluminium is studied using a large-scale molecular dynamics method.


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