Structure, spectroscopy and dynamics of layered H2O and CO2 ices
文献情報
Myung Won Lee, Nuria Plattner, Markus Meuwly
Molecular dynamics simulations of structural, spectroscopic and dynamical properties of mixed water–carbon dioxide (H2O–CO2) ices are discussed over temperature ranges relevant to atmospheric and astrophysical conditions. The simulations employ multipolar force fields to represent electrostatic interactions which are essential for spectroscopic and dynamical investigations. It is found that at the water/CO2 interface the water surface acts as a template for the CO2 component. The rotational reorientation times in both bulk phases agree well with experimental observations. A pronounced temperature effect on the CO2 reorientation time is observed between 100 K and 200 K. At the interface, water reorientation times are nearly twice as long compared to water in the bulk. The spectroscopy of such ices is rich in the far-infrared region of the spectrum and can be related to translational and rotational modes. Furthermore, spectroscopic signatures mediated across the water/CO2 interface are found in this frequency range (around 440 cm−1). These results will be particularly important for new airborne experiments such as planned for SOFIA.
関連文献
Clean and efficient assembly of functionalized benzofuro[2,3-c]pyridines via metal-free one-pot domino reactions
Yin Rao, Zhexian Li, Guodong Yin
DOI: 10.1039/C3GC42234H
Solvent-free γ-valerolactone hydrogenation to 2-methyltetrahydrofuran catalysed by Ru/C: a reaction network analysis
Mohammad G. Al-Shaal, Adam Dzierbinski, Regina Palkovits
DOI: 10.1039/C3GC41803K
Mixing ionic liquids – “simple mixtures” or “double salts”?
Gregory Chatel, Jorge F. B. Pereira, Varun Debbeti, Hui Wang, Robin D. Rogers
DOI: 10.1039/C3GC41389F
Bio-based poly(vinyl ether)s and their application as alkyd-type surface coatings
Harjyoti Kalita, Sermadurai Selvakumar, Anurad Jayasooriyamu, Shashi Fernando, Satyabrata Samanta, James Bahr, Samim Alam, Mukund Sibi, Jessica Vold, Chad Ulven
DOI: 10.1039/C3GC41868E
Cobalt-modified molybdenum carbide as an efficient catalyst for chemoselective reduction of aromatic nitro compounds
Zhongkui Zhao, Hongling Yang, Yu Li, Xinwen Guo
DOI: 10.1039/C3GC42049C
Cation does matter: how cationic structure affects the dissolution of cellulose in ionic liquids
Airong Xu, Jianji Wang
DOI: 10.1039/C3GC41733F
The potential of methylsiloxanes as solvents for synthetic chemistry applications
Mohd Azri Ab Rani, Nadine Borduas, Victoria Colquhoun, Robert Hanley, Henry Johnson, Solène Larger, Paul D. Lickiss, Veronica Llopis-Mestre, Selina Luu, Martin Mogstad, Philipp Oczipka, James R. Sherwood, Tom Welton, Jun-Yi Xing
DOI: 10.1039/C3GC42036A
Carbonylation in microflow: close encounters of CO and reactive species
Takahide Fukuyama, Takenori Totoki, Ilhyong Ryu
DOI: 10.1039/C3GC41789A
Cu(OAc)2-catalyzed remote benzylic C(sp3)–H oxyfunctionalization for CO formation directed by the hindered para-hydroxyl group with ambient air as the terminal oxidant under ligand- and additive-free conditions
Jian-An Jiang, Cheng Chen, Jian-Gang Huang, Hong-Wei Liu, Song Cao, Ya-Fei Ji
DOI: 10.1039/C3GC41946K
こちらもおすすめ
4-アミノフェノール酸ナトリウム水和物とは何ですか?
4-アミノフェノール酸ナトリウム水和物は、CAS番号206557-08-6の化合物で、4-アミノフェノールとナトリウムが結合した塩と水和物です。この化合物は、白...
Methyl 3-methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-histidinateの代替品はありますか?
この化合物は特定の合成プロセスに使用される可能性がありますが、代替品として、他の类似的な化合物、例えばMethyl 3-methyl-N-{[(2-methyl...
4-Boc-2-哌嗪甲酸の市場動向や研究トレンドはどうですか?
4-Boc-2-哌嗪甲酸は、薬品開発や合成化学分野で広く使用されており、その需要は継続的に推移しています。特に、新薬開発における合成化学分野での需要が高まってい...
4,4'-二羟甲基联苯の物理化学的性質は何ですか?
4,4'-二羟甲基联苯のCAS番号は1667-12-5です。この化合物は白色の結晶粉末で、分子量は154.20です。水にわずかに溶けますが、アルコールや有機溶媒...
5-甲硫基戊腈はどの業界で使用されていますか?
5-甲硫基戊腈は医薬品産業で使用される可能性があります。また、ポリマー合成の触媒として、センサー製造の一部として、半導体製造のプロセス改善に使用される可能性があ...
CAS番号1311961-50-8の化合物はどのように合成されますか?
この化合物は、1-abieta-8,11,13-trien-19-イルと6'-メトキシシンコナナン-9-基を含有する窒素含有化合物から合成されます。一般的な合成...
6-ブロモベンジジミダゾール-2-カルビルデオキシドはどのように保存すればよいですか?
6-ブロモベンジジミダゾール-2-カルビルデオキシドは、避光・乾燥した容器(密閉容器)で-20℃~4℃の低温で保存してください。高温や直射日光、湿気は避けてくだ...
Boc-N-甲基氨甲环酸とは何ですか?
621-65-8のCAS番号を持つBoc-N-甲基氨甲环酸は、化学式C7H13NO5を有する化合物です。この化合物は白色の結晶性粉末で、吸湿性があります。
乙基三氟硼酸钾はどのように合成されますか?
乙基三氟硼酸钾は、トリフLUオール酸カリウムとエチルブロミドを反応させて合成されます。この反応は高い選択性と収率を持ち、触媒を用いることで効率的に進行します。
2-フロウロ-5-クロロ-4-アミノフェノールはどのように保存すればよいですか?
2-フロウロ-5-クロロ-4-アミノフェノールは、直射日光を避けて冷却された暗所で保存し、密閉容器に保管してください。温度は常温か低温が適しています。
掲載誌
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











![N-{3-[Benzyl(methyl)amino]propyl}-9-chloro-5,6,7,8-tetrahydro-2-acridinecarboxamide structure N-{3-[Benzyl(methyl)amino]propyl}-9-chloro-5,6,7,8-tetrahydro-2-acridinecarboxamide structure](https://static.chemtradehub.com/structs/142/1426944-49-1-1e4c.webp)


