Direct determination of Lennard-Jones crystal surface free energy by a computational cleavage method

2021 ◽  
Vol 155 (9) ◽  
pp. 094101
Author(s):  
Azat O. Tipeev ◽  
José P. Rino ◽  
Edgar D. Zanotto
Keyword(s):  
Free Energy ◽  
Surface Free Energy ◽  
Crystal Surface ◽  
Direct Determination ◽  
Lennard Jones ◽  
Cleavage Method

scholarly journals On factors affecting surface free energy of carbon black for reinforcing rubber

2020 ◽  
Vol 9 (1) ◽  
pp. 170-181 ◽  
Author(s):  
Shangyong Zhang ◽  
Ruipeng Zhong ◽  
Ruoyu Hong ◽  
David Hui
Keyword(s):  
Free Energy ◽  
Carbon Black ◽  
Surface Free Energy ◽  
Surface Activity ◽  
Gas Flow ◽  
Influential Factors ◽  
Chromatographic Column ◽  
Factors Affecting ◽  
Carrier Gas Flow

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.

scholarly journals A variational approach to nucleation simulation

2016 ◽  
Vol 195 ◽  
pp. 557-568 ◽  
Author(s):  
Pablo M. Piaggi ◽  
Omar Valsson ◽  
Michele Parrinello
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Free Energy ◽  
Variational Approach ◽  
Sampling Method ◽  
Enhanced Sampling ◽  
Technical Problems ◽  
Lennard Jones ◽  
Dynamics Simulations

We study by computer simulation the nucleation of a supersaturated Lennard-Jones vapor into the liquid phase. The large free energy barriers to transition make the time scale of this process impossible to study by ordinary molecular dynamics simulations. Therefore we use a recently developed enhanced sampling method [Valsson and Parrinello, Phys. Rev. Lett.113, 090601 (2014)] based on the variational determination of a bias potential. We differ from previous applications of this method in that the bias is constructed on the basis of the physical model provided by the classical theory of nucleation. We examine the technical problems associated with this approach. Our results are very satisfactory and will pave the way for calculating the nucleation rates in many systems.

Determination of Components of Cassiterite Surface Free Energy from Contact Angle Measurements

1993 ◽  
Vol 161 (1) ◽  
pp. 209-222 ◽  
Author(s):  
B. Jańczuk ◽  
J.M. Bruque ◽  
M.L. González-Martı́n ◽  
J.Moreno del Pozo
Keyword(s):  
Contact Angle ◽  
Free Energy ◽  
Surface Free Energy ◽  
Angle Measurements ◽  
Contact Angle Measurements
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