C. F. Chen¹, H. Y. Li¹, C. W. Hong^1,2

CMC-Computers, Materials & Continua, Vol.46, No.3, pp. 145-163, 2015, DOI:10.3970/cmc.2015.046.145

Abstract The purpose of this research is to improve the discharge rate and to predict the melting point of high-temperature molten-salt electrolytes in thermal batteries. Using molecular dynamics (MD) simulation techniques, we tried to develop some novel ternary and quaternary molten electrolytes to replace conventional binary LiCl-KCl ones. The simulation results with greater ionic conductivity and lower melting point are consistent with experimental results reported by previous literatures. The MD results have found that the lithium ion mole fraction in the molten-salt electrolytes affects the ionic conductivity significantly. This paper demonstrates that MD simulation techniques are a useful tool to screen… More >

Cheng-Hung San¹, Che-Wun Hong^1,2

CMC-Computers, Materials & Continua, Vol.23, No.2, pp. 101-118, 2011, DOI:10.3970/cmc.2011.023.101

Abstract Poly(ethylene oxide) (PEO) is a commonly used electrolytic polymer in lithium ion batteries because of its high viscosity which allows fabricating thin layers. However, its inherent low ionic conductivity must be enhanced by the addition of highly conductive salt additives. Also its weak mechanical strength needs a complementary block, such as poly(styrene) (PS), to strengthen the electrolytic membrane during charging/discharging processes. PS is a strong material to complement the PEO and to create a reinforced copolymer electrolyte termed as the poly(styrene-b-ethylene oxide) (PS-PEO). In this work, molecular dynamics simulations are employed to study the effects of doping the PS constituents… More >