@article{oai:doshisha.repo.nii.ac.jp:00021363,
 author = {三宅, 弘将 and Miyake, Hiromasa and 下坂, 厚子 and Shimosaka, Atsuko and 白川, 善幸 and Shirakawa, Yoshiyuki and 日高, 重助 and Hidaka, Jusuke},
 issue = {1},
 journal = {同志社大学理工学研究報告, The Science and Engineering Review of Doshisha University},
 month = {Apr},
 note = {本研究では晶析による複合化技術の発展を支援するためのモデルケースとして,実験的に観測が困難な結晶表面/水溶液界面上のアルカリ金属塩化物水溶液の挙動を分子動力学(MD)法により解析し,溶液中でのクラスター形成機構および粒子形態形成に及ぼす結晶表面特性の影響について検討した.さらに,不均一核生成機構を微視的に解明するため,疎水性物質である高配向熱分解黒鉛(HOPG)基板近傍におけるNaCl水溶液,KCl水溶液の溶質および溶媒の動力学的性質を調べた.イオン径が小さく結晶界面に水分子を引き寄せやすいNa[+]イオンでは,水分子が界面に配向安定化する.一方,イオン径が大きいK+ やRb+イオンでは,界面と水分子との相互作用が小さいため,水分子が界面から脱離しやすくなり結晶成長が進行した.つまり,水分子の選択的な吸着が結晶成長速度に大きく影響することが分かった.また,溶液濃度によって結晶成長形態が異なることが分かり,沿面成長や付着成長などの構造化の違いが明らかとなった.さらに,複合化の汎用性を高める目的で高配向熱分解黒鉛(HOPG)上におけるNaCl,KCl水溶液の構造解析を行った.その結果,KCl水溶液の方が界面近傍にクラスターが生成することが分かった., In this study, as a model case to support the development of composite technologies with crystallization method, the behavior of alkali metal chloride solutions at crystal substrates/solutions interfaces has been investigated through molecular dynamics (MD) simulations. Specifically the effects of crystal surface properties on cluster formation in solution and particle morphogenesis have been studied. In order to clarify heterogeneous nucleation, dynamic properties of both the solute and solvent in NaCl and KCl solutions near the hydrophobic highly-oriented pyrolytic graphite (HOPG) substrate were microscopically examined. Simulation results showed that Na[+] cation in crystal, due to its small size and large local electric fields, strongly interacts with interfacial water molecules. Consequently, water molecules near the interface are stabilized on these salt crystal surfaces with a distinct orientation. On the other hand, since the interaction between water and cations for KCl and RbCl salts is weak at interface, water molecules are easily desorbed from the surface and the crystal growth proceeds. That is, the selective adsorption of water molecules strongly influences the crystal growth rate. The crystal morphology depends on the solution concentration and the differences in structuring of lateral and adhesive growth are revealed. Furthermore, to improve general versatility of conjugation the structural analysis of NaCl and KCl solutions on HOPG substrate has been performed. As a result, compared with the NaCl solution/HOPG, more clusters are generated locally near the interface in the KCl solution/HOPG system., 抄録の「Na[+]」の[+]は上付き, application/pdf},
 pages = {45--53},
 title = {固液界面における析出粒子の形態形成機構に及ぼす基板表面特性の影響},
 volume = {52},
 year = {2011},
 yomi = {ミヤケ, ヒロマサ and シモサカ, アツコ and シラカワ, ヨシユキ and ヒダカ, ジュウスケ}
}