On the determination of the electronic component of the free energy of silicon carbide cluster in gas phase

1982 ◽  
Vol 41 (9) ◽  
pp. vii
Author(s):  
S.K. Lilov
2019 ◽  
Author(s):  
Javad Noroozi ◽  
William Smith

We use molecular dynamics free energy simulations in conjunction with quantum chemical calculations of gas phase reaction free energy to predict alkanolamines pka values. <br>


2020 ◽  
Vol 9 (1) ◽  
pp. 170-181 ◽  
Author(s):  
Shangyong Zhang ◽  
Ruipeng Zhong ◽  
Ruoyu Hong ◽  
David Hui

AbstractThe surface activity of carbon black (CB) is an important factor affecting the reinforcement of rubber. The quantitative determination of the surface activity (surface free energy) of CB is of great significance. A simplified formula is obtained to determine the free energy of CB surface through theoretical analysis and mathematical derivation. The surface free energy for four kinds of industrial CBs were measured by inverse gas chromatography, and the influential factors were studied. The results showed that the aging time of the chromatographic column plays an important role in accurate measurement of the surface free energy of CB, in comparison with the influences from the inlet pressure and carrier gas flow rate of the chromatographic column filled with CB. Several kinds of industrial CB were treated at high temperature, and the surface free energy of CB had a significant increase. With the increase of surface free energy, the maximum torque was decreased significantly, the elongation at break tended to increase, the heat generation of vulcanizates was increased, and the wear resistance was decreased.


2007 ◽  
Vol 42 (11) ◽  
pp. 1496-1503 ◽  
Author(s):  
Eduardo A. Solano Espinoza ◽  
Elena Stashenko ◽  
Jairo Martínez ◽  
Uriel Mora ◽  
Vladimir Kouznetsov

Sign in / Sign up

Export Citation Format

Share Document