Thermodynamics of water clusters under high pressures. A case study for (H2O)15 and (H2O)15CH4
文献情報
Aleš Vítek
Thermal properties and structures of the water cluster containing fifteen molecules, either pure or doped with methane, are studied via classical parallel tempering Monte Carlo calculations in the isothermal–isobaric ensemble. The main emphasis is on structural transformations the cluster undergoes with increasing temperature and pressure. A simple TIP4P interaction model is employed for water and the unified-atom approximation with a Lennard-Jones potential is used to model the methane–water interaction. The results are compared with the data obtained recently for zero temperature via evolutionary algorithm calculations [Hartke, J. Chem. Phys., 2009, 130 art. no. 024905].
おすすめジャーナル

Nature

Israel Journal of Chemistry

Planta Medica

Organic Preparations and Procedures International

Pharmacological Reviews

European Journal of Wood and Wood Products

Molecular Pharmacology

Journal of Catalysis

Journal of Physics and Chemistry of Solids

Proceedings of the National Academy of Sciences of the United States of America
関連文献
Hydrolysis of green-tide forming Ulva spp. by microwave irradiation with polyoxometalate clusters
Shuntaro Tsubaki, Kiriyo Oono, Masanori Hiraoka, Tadaharu Ueda, Ayumu Onda, Kazumichi Yanagisawa, Jun-ichi Azuma
DOI: 10.1039/C3GC42027B
Trifluoromethylation of heterocycles in water at room temperature
James C. Fennewald, Bruce H. Lipshutz
DOI: 10.1039/C3GC42119H
A carbon-based photocatalyst efficiently converts CO2 to CH4 and C2H2 under visible light
Tongshun Wu, Luyi Zou, Dongxue Han, Fenghua Li, Qixian Zhang, Li Niu
DOI: 10.1039/C3GC42454E
One-pot formal synthesis of biorenewable terephthalic acid from methyl coumalate and methyl pyruvate
Jennifer J. Lee, George A. Kraus
DOI: 10.1039/C3GC42487A
Phosphotungstic acid-functionalized magnetic nanoparticles as an efficient and recyclable catalyst for the one-pot production of biodiesel from grease via esterification and transesterification
Zillillah, Toh Ann Ngu, Zhi Li
DOI: 10.1039/C3GC41379A
Synthesis of soluble core cross-linked polystyrene star polymer by application of acrylate-nitrile oxide ‘click chemistry’ using metal-free reagents
Rakesh Banerjee, Saikat Maiti, Dibakar Dhara
DOI: 10.1039/C3GC41722K
Highly efficient SO2 capture by phenyl-containing azole-based ionic liquids through multiple-site interactions
Wenjun Lin, Fang Ding, Xiaoyan Luo, Xi He, Congmin Wang
DOI: 10.1039/C3GC41458B
A procedure for the preparation of Ti-Beta zeolites for catalytic epoxidation with hydrogen peroxide
Bo Tang, Weili Dai, Naijia Guan, Landong Li, Michael Hunger
DOI: 10.1039/C3GC42534G
A sustainable biotechnological process for the efficient synthesis of kojibiose
Marina Díez-Municio, Antonia Montilla, F. Javier Moreno, Miguel Herrero
DOI: 10.1039/C3GC42246A
Carbonylation in microflow: close encounters of CO and reactive species
Takahide Fukuyama, Takenori Totoki, Ilhyong Ryu
DOI: 10.1039/C3GC41789A
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)



![(4aR,5S,6R,8aS)-5-[2-(3-Furyl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid structure (4aR,5S,6R,8aS)-5-[2-(3-Furyl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid structure](https://static.chemtradehub.com/structs/184/18411-75-1-d4cd.webp)