Coarse-Grained Molecular Dynamics Simulation of Epoxy-Based Chemically-Amplified Resist for MEMS Application
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Coarse-Grained Molecular Dynamics Simulation of Epoxy-Based Chemically-Amplified Resist for MEMS Application Hiromasa Yagyu1, Yoshikazu Hirai2, Akio Uesugi2, Yoshihide Makino2, Koji Sugano2, Toshiyuki Tsuchiya2 and Osamu Tabata2 1 R&D Division, Mitsuboshi Belting Ltd., Kobe, Japan 2 Department of Micro Engineering, Kyoto University, Kyoto, Japan ABSTRACT A unique simulation method of epoxy-based chemically-amplified resist by coarse-grained molecular dynamics was proposed. The mechanical properties of an epoxy-based chemicallyamplified resists with various cross-linking ratios were simulated using a newly developed coarse-grained molecular dynamics simulation that employs a bead-spring model. Models with the different cross-linking ratios were created in the molecular dynamics calculation step and uniaxial elongation simulations were performed. The results reveal that the simulated elastic modulus of the resist modeled by the bead-spring model with an extended angle bending potential depends on the cross-linking ratio; its dependency exhibits good agreement with that determined by nanoindentation tests. INTRODUCTION Epoxy-based chemically-amplified resists (hereafter, resists) were originally developed as masks for substrates such as silicon and glass during etching, but they have been attracting attention as three-dimensional microstructural polymers for microstructuring microelectromechanical systems (MEMS). Fabricated permanent polymer structures have been utilized in various MEMS, including microfluidic devices, because of their low cost and superior mechanical, optical, and chemical properties. We have reported a new fabrication technique of an embedded microchannel in the resist by varying photolithography parameters [1]. To date, we also have demonstrated experimentally that the semi-cross-linked resist fabricated using this technique acts as a nanofilteration membrane with nano-scale pores [2]. In order to carry out a quantitative evaluation of the filtration function of the resist, the properties of the resist must be evaluated from the viewpoint of a cross-linked structure in the meso-scale. Along this line, we investigated the modeling of the resist using molecular dynamics, and the evaluation of mechanical property using the developed model was carried out to verify the validity of the proposed model as a first step. Due to expensive computational costs, it is difficult to evaluate the properties of the resist in the molecular dynamics simulation of a polymer material using a full-atomistic model. To address these issues, we investigate the modeling of the resist using coarse-grained molecular dynamics (CGMD), which a bead of chain was treated as several monomer units. Although CGMD model using beads-spring model cannot take into account the chemical effects of chain linkage in a model, the dynamics of chains at the meso-scale level and long time scale can be simulated using appropriate potential energy between the beads [3]. In this paper, we modeled an epoxy-based chemically-amplified resist using a si
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