Chapter 13 Some Applications and Further Problems 13.1 Fabrication of Porous Structures in Molecular Dynamics Simulations: For Design and Examination of Solid State Batteries The importance of porous materials in applications to batteries has attracted the attention of researchers in many fields. Many materials having not only microscopic and mesoscopic pores but also macroscopic pores are the subjects of studies by researches. They are beneficial to use in electric devices as electrode, insulator, and other components. Especially for the use as electrode or electrolyte, porous mate- rials are expected to increase the reaction rate, because of the large surface areas. The subject is closely related to the nanoionics discussed in Chap. 6. In this section, application of molecular dynamics (MD) simulations to such fields is described. Recently, all solid-state lithium batteries using porous materials are proposed by Kanamura et al. [1–3]. Almost ordered porous Li 0.35 La 0.55 TiO 3 , which shows the electric conductivity larger than 10 À4 S cm À1 , was prepared in their work. It acts as the electrolyte of the solid state battery with inclusion of LiCoO 2 (or LiMn 2 O 4 ) as a cathode material, and Li 4 Ti 5 O 12 as an anode material. Experimentally, porous silica can be prepared by sol–gel methods or by chem- ical vapor deposition (CVD) methods, where some templates for pores can be used, although the fabrication of suitable porous materials for practical use is not neces- sarily an easy task. Under this circumstance, modeling of porous structures and their composites by MD simulations should be beneficial for understanding the details of the structures including shapes, types (open/closed pores, or channels), size and its distribution, and details of dynamics, as well as for the design of new composites. Furthermore, porous materials are expected to be useful for storage and trans- portation of gaseous substances [4] and also for drug delivery [5, 6]. Therefore, the MD methods will be relevant for these related fields. © Springer International Publishing Switzerland 2017 J. Habasaki et al., Dynamics of Glassy, Crystalline and Liquid Ionic Conductors, Topics in Applied Physics 132, DOI 10.1007/978-3-319-42391-3_13 551