Molecular Dynamics Simulations of Poly(dimethylsiloxane) Properties

• Authors: J. Fojtíková , L. Kalvoda , P. Sedlák
• Languages of publication: EN

Abstracts

EN

Models of poly(dimethylsiloxane) (PDMS) oligomers differing in topology are defined and structure and mechanical properties of these analysed by three different theoretical approaches: the Bicerano graph method, atomistic molecular dynamics simulations and mesoscale dissipative particle dynamics. The calculations are performed within the simulation software environment Materials Studio (Accelrys Software Inc.). The obtained values of the Young and bulk modulus are juxtaposed to experimental data available for real PDMS materials and quality of the agreement discussed in relation to the theory level and simulation method applied.

Keywords

EN

31.15.xv   61.41.+e   81.05.Lg  

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2015
• Volume: 128
• Issue: 4
• Pages: 637-639

Dates

published

2015-10

References

• [1] J.C. Lottersy, W. Olthuis, P.H. Veltink, P. Bergveld, J. Micromech. Microeng. 7, 145 (1997), doi: 10.1088/0960-1317/7/3/017
• [2] Ch. Lu, W. Sun, S.J. Harley, E. Glascoe, in: Proc. TOUGH Symp. 2012, California, 2012
• [3] F. Ay, A. Kocabas, C. Kocabas, A. Aydinli, J. Appl. Phys. 96, 7147 (2004), doi: 10.1063/1.1812823
• [4] Yan Ji, Yan Y. Huang, Rakchanok Rungsawang, E.M. Terentjev, Adv. Mater. 22, 3436 (2010), doi: 10.1002/adma.200904103
• [5] J. Fojtikova, M.Sc. Thesis, FNSPE CTU in Prague, Prague 2013
• [6] P. Levinský, L. Kalvoda, J. Aubrecht, J. Fojtíková, Proc. SPIE 9450, 94500D (2015), doi: 10.1117/12.2070372
• [7] BIOVIA Materials Studio http://accelrys.com/products/materials-studio/
• [8] J. Bicerano, Prediction of Polymer Properties, 3rd ed., Marcel Dekker, New York 2002
• [9] A.C.C. Esteves, J. Brokken-Zijp, J. Lavena, H.P. Huinink, N.J.W. Reuvers, M.P. Van, G. de With, Polymer 50, 3955 (2009), doi: 10.1016/j.polymer.2009.06.022
• [10] M. Meunier, J. Chem. Phys. 123, 134906 (2005), doi: 10.1063/1.2049274
• [11] G. Fitzgerald, G. Goldbeck-Wood, P. Kung, M. Petersen, L. Subramanian, J. Wescott, Comput. Model. Eng. Sci. 24, 169 (2008), doi: 10.3970/cmes.2008.024.169
• [12] I.D. Johnston, D.K. McCluskey, C.K.L. Tan, M.C. Tracey, J. Micromech. Microeng. 24, 035017 (2014), doi: 10.1088/0960-1317/24/3/035017

Identifiers

DOI

10.12693/APhysPolA.128.637