On thin ice: surface order and disorder during pre-melting
文献类型：期刊论文
| 作者 | Bishop, CL ; Pan, D ; Liu, LM ; Tribello, GA ; Michaelides, A ; Wang, EG ; Slater, B |
| 刊名 | FARADAY DISCUSSIONS
 |
| 出版日期 | 2009 |
| 卷号 | 141页码:277 |
| 关键词 | MOLECULAR-DYNAMICS HEXAGONAL ICE PHASE-DIAGRAM LIQUID WATER IH SIMULATION MODELS POINT TIP4P H2O |
| ISSN号 | 1364-5498 |
| 通讯作者 | Slater, B (reprint author), UCL, Dept Chem, Christopher Ingold Bldg,20 Gordon St, London WC1H 0AJ, England. |
| 中文摘要 | The effect of temperature on the structure of the ice Ih (0001) surface is considered through a series of molecular dynamics simulations on an ice slab. At relatively low temperatures (200K) a small fraction of surface self-interstitials (i.e. admolecules) appear that are formed exclusively from molecules leaving the outermost bilayer. At higher temperatures (ca. 250 K), vacancies start to appear in the inner part of the outermost bilayer exposing the underlying bilayer and providing sites with a high concentration of the dangling hydrogen bonds. Around 250-260 K aggregates of molecules formed on top of the outermost bilayer from self-interstitials become more mobile and have diffusivities approaching that of liquid water. At similar to 270-280 K the inner bilayer of one surface noticeably destructures and it appears that at above 285 K both surfaces are melting. The observed disparity in the onset of melting between the two sides of the slab is rationalised by considering the relationship between surface energy and the spatial distribution of protons at the surface; thermodynamic stability is conferred on the surface by maximising separations between dangling protons at the crystal exterior. Local hotspots associated with a high dangling proton density are suggested to be susceptible to pre-melting and may be more efficient at trapping species at the external surface than regions with low concentrations of protons thus potentially helping ice particles to catalyse reactions. A preliminary conclusion of this work is that only about 10-20 K below the melting temperature of the particular water potential employed is major disruption of the crystalline lattice noted which could be interpreted as being "liquid", the thickness of this film being about a nanometre. |
| 收录类别 | SCI |
| 资助信息 | EURYI; EPSRC |
| 语种 | 英语 |
| 公开日期 | 2013-09-24 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/50245]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Bishop, CL,Pan, D,Liu, LM,et al. On thin ice: surface order and disorder during pre-melting[J]. FARADAY DISCUSSIONS,2009,141:277. |
| APA | Bishop, CL.,Pan, D.,Liu, LM.,Tribello, GA.,Michaelides, A.,...&Slater, B.(2009).On thin ice: surface order and disorder during pre-melting.FARADAY DISCUSSIONS,141,277. |
| MLA | Bishop, CL,et al."On thin ice: surface order and disorder during pre-melting".FARADAY DISCUSSIONS 141(2009):277. |
入库方式： OAI收割
来源：物理研究所
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