Investigation of Thermodynamics of its 3-Butadiene Monomeric Derivatives with Nanoparticles of Fullerenes, Nanotubes and Nano Cones at Room Temperature by DFT Method

Document Type : Research Paper


Department of Chemistry, Sri Krishnadevaraya University, Anantapur 515003, Andhra Pradesh, India.


In this study, trans-3-butadiene monomer derivatives with different carbon nanoparticles of the same mass (mass mass) under different temperature conditions were studied using density functional theory. For this purpose, the materials were first geometric optimized, then the thermodynamic parameters were calculated for all of them. Then, the process of changing the energy-dependent parameters such as specific heat capacity, enthalpy, entropy and Gibbs free energy relative to molecular mass, molecular volume and measured level in this study at a given temperature, were evaluated against each other.


[1] V. Iliev, D. Tomova, S. Rakovsky,Desalination, 26, 101 (2010).
[2] Y. Ma, J. Zhang, B. Tian, F. Chen, L.Wang, J. Hazard. Mater., 182, 386 (2010).
[3] L. Zhang, F. Lv, W. Zhang, R. Li, H.Zhong, Y. Zhao, Y. Zhang, X. Wang, J. Hazard.
Mater., 171, 294 (2009) .
[4] Q. Shen, H. Yang, Q. Xu, Y. Zhu, R. Hao,Mater. Lett. ,64, 442 (2010) .
[5] M. Grätzel, J. Photochem. Photobiol. C,41, 45 (2003).
[6] S.E. Shaheen, C.J. Brabec, F. Padinger,T. Fromherz, J.C. Hummelen, N.S. Sariciftci,Appl. Phys. Lett., 78, 841 (2001) .
[7] F. Wang, S. Min, Y. Han, L. F eng,Superlattice Microstruct., 48, 170 (2010).
[8] Z. Zhang, Y. Yuan, L. Liang, Y. Cheng,H. Xu, G. Shi, L. Jin, Thin Solid Films, 516, 8663 (2008).
[9] J.C. Thiéblemont, A. Brun, J. Marty, M.F. Planche, Polymer, 361, 605 (1995).
[10] A. Alumaa, A. Hallik, V. Sammelselg, J.Tamm, Synth. Met., 157, 485 (2007) .
[11] D. Chowdhury, A. Paul, A. Chattopadhyay,Langmuir 214, 123 (2005) .
[12] K. Inumaru, M. Murashima, T. Kasahara,S. Yamanaka, Appl. Catal. B, 52, 275 (2004).
[13] B.D. Cullity, Elements of X-ray Diffraction, third ed., Addison- Wesley,Reading, MA, 102, 284 (1978).
[14] K. Nagaveni , G. Sivalingam , M.S. Hegde , Giridhar Madras, Solar Applied Catalysis B Environmental, 48, 83 (2004).
[15] B. Wang, Ch. Li, J. Pang, X. Qing, J.Zhai, Q. Li, Applied Surface Science, 258,
9989 (2012).