Kentaro Doi^1,2, Ikumi Onishi¹, Satoyuki Kawano^1,3

CMES-Computer Modeling in Engineering & Sciences, Vol.77, No.2, pp. 113-136, 2011, DOI:10.3970/cmes.2011.077.113

Abstract Hydrogen technologies are currently one of the most actively researched topics. A lot of researches have tied to enhance their energy conversion efficiencies. In the present study, numerical analyses have been carried out focusing on hydrogen-storage carbon materials which are expected to realize high gravimetric and volumetric capacities. In particular, dissociative adsorption processes of H₂ molecules above graphene surfaces have been investigated by ab initio molecular dynamics. The present results indicate that a steric graphene surface plays an important role in enhancing the charge transfer which induces dissociation of H₂ and adsorption of H atoms on the More >

Zhen Yang¹, Xingsheng Gu², Xiaoyi Liang^1,3

CMES-Computer Modeling in Engineering & Sciences, Vol.74, No.3&4, pp. 161-182, 2011, DOI:10.3970/cmes.2011.074.161

Abstract Mesoporous carbons are synthesized by organic-organic self-assembly of triblock copolymer F127 and a new type of carbon precursor as resorcinol-furfural oligomers. Some factors will impact the mesoporous carbons pore structure and properties were studied. The main factors, such as the ratio of triblock copolymer F127 and oligomers, degree of polymerizstry of resorcinol-furfural oligomers, the ratio of resorcinol-furfural oligomers - F/R, and their mutual relations were identified. Aimed at balancing the complex characteristic of mesoporous structure and adsorption properties, a classification and optimization model based on support vector machine is developed. The optimal operation conditions of More >

Yan Zhang¹, Shengping Shen¹

CMC-Computers, Materials & Continua, Vol.8, No.1, pp. 17-22, 2008, DOI:10.3970/cmc.2008.008.017

Abstract In this paper, an existed model for adsorption-induced surface stress is modified with physical clarity, based on the equilibrium of force. In the proposed multiscale model, a four-atom system is used, instead of the existed three-atom system which did not consider the force equilibrium. By analyzing the force state of an atom, the thickness of the first layer atoms can be determined. Thus, the proposed model does not need to determine the layer-thickness by experiments or artificially. The results obtained from the proposed model agree very well with the experimental data. This paper is helpful More >