Molecular dynamics study on the nucleation of methane + tetrahydrofuran mixed guest hydrate
文献情報
Jyun-Yi Wu, Li-Jen Chen, Yan-Ping Chen, Shiang-Tai Lin
The nucleation of methane (CH4), tetrahydrofuran (THF), and CH4 + THF hydrates are investigated by microsecond MD simulations. These three systems exhibit distinct structural developments in the aqueous phase quantified by the formation of cage structures of hydrogen bonded water molecules. The development of a cluster of cages in the CH4 system is limited by the scarce CH4 molecules in the solution, while in the THF system it is limited by the short lifetime of cages. In the CH4 + THF mixed guest system, a small cluster of caged CH4 molecules can be rapidly stabilized by abundant neighboring cages of THF molecules. Therefore, the induction time of the CH4 + THF mixed guest system is found to be significantly shorter than that of the pure CH4 and pure THF systems. Furthermore, the structure of cages found in the initially formed cage clusters are often different from the typical 5126n (n = 0, 2, 3, 4) cages observed in clathrate hydrate systems. The cluster of cages may grow or transform into structure I or II clathrate hydrate in the later stages.
関連文献
N-Chlorosuccinimide-promoted synthesis of thiophosphates from thiols and phosphonates under mild conditions
Yi-Chen Liu, Chin-Fa Lee
DOI: 10.1039/C3GC41839A
AIBN-initiated metal free amidation of aldehydes using N-chloroamines
Rajeshwer Vanjari, Tirumaleswararao Guntreddi, Krishna Nand Singh
DOI: 10.1039/C3GC41548A
Facile preparation of agarose–chitosan hybrid materials and nanocomposite ionogels using an ionic liquid via dissolution, regeneration and sol–gel transition
Tushar J. Trivedi, K. Srinivasa Rao, Arvind Kumar
DOI: 10.1039/C3GC41317A
Aerobic oxidative coupling of alcohols and amines over Au–Pd/resin in water: Au/Pd molar ratios switch the reaction pathways to amides or imines
Wentao Wang, Aiqin Wang, Yitao Cui, Xiaofeng Yang, Yanqiang Huang, Xiaoyan Liu, Wengang Liu, Jin-Young Son, Hiroshi Oji, Tao Zhang
DOI: 10.1039/C3GC41117F
Single pot conversion of furfuryl alcohol to levulinic esters and γ-valerolactone in the presence of sulfonic acid functionalized ILs and metal catalysts
Amol M. Hengne, Sumit B. Kamble, Chandrashekhar V. Rode
DOI: 10.1039/C3GC41098F
En route to full implementation: driving the green chemistry agenda in the pharmaceutical industry
DOI: 10.1039/C3GC41629A
Rosin acid oligomers as precursors of DGEBA-free epoxy resins
Rémi Auvergne, Sylvain Caillol
DOI: 10.1039/C3GC41004H
Asymmetric anti-Mannich reactions in continuous flow
Rafael Martín-Rapún, Sonia Sayalero
DOI: 10.1039/C3GC41444B
Direct transformation of 5-hydroxymethylfurfural to the building blocks 2,5-dihydroxymethylfurfural (DHMF) and 5-hydroxymethyl furanoic acid (HMFA) via Cannizzaro reaction
Svilen P. Simeonov, José M. S. S. Esperança, Luís Paulo N. Rebelo, Carlos A. M. Afonso
DOI: 10.1039/C3GC40930A
Bridging racemic lactate esters with stereoselective polylactic acid using commercial lipase catalysis
Pieter Van Wouwe, Michiel Dusselier, Aurelie Basiç, Bert F. Sels
DOI: 10.1039/C3GC41457D
こちらもおすすめ
2-ヒドロキシ-5-ニトロベンジンブロモイドの代替品はありますか?
2-ヒドロキシ-5-ニトロベンジンブロモイドは特定の化学反応に適しているため、代替品は限られています。しかし、同様の構造を持つ2-ヒドロキシ-4-ニトロベンジン...
N-(2-ブロモフェニル)-1-チロール-3-オキソ-3-(ピペリジニル)プロペン-2-イル)ベンゼンアミドを取り扱う際の実験室安全事項は何ですか?
N-(2-ブロモフェニル)-1-チロール-3-オキソ-3-(ピペリジニル)プロペン-2-イル)ベンゼンアミドは有毒で、皮膚や粘膜に刺激を与える可能性があります。...
1,3プロパンジオール,2-[2-(2アミノ-6クロロ-9Hピリミジン-9-イル)エチル-1,1,2,2-D4]-2,3-ジアセタートの市場動向や研究トレンドはどうですか?
この化合物は、新規治療薬の開発に注目されています。市場では、その有効性と安全性が評価され、研究分野では、分子生物学と医薬化学の新たな発見が期待されています。
Succinimidyl-alanyl-phenylalanyl-prolyl-phenylalanine 4-nitroanilide はどの業界で使用されていますか?
Succinimidyl-alanyl-phenylalanyl-prolyl-phenylalanine 4-nitroanilide は主に医薬品開発やポ...
メチル6-アミノ-5-クロロピリジン-2-カーボイル酸について、適用される法規ガイドラインは何ですか?
メチル6-アミノ-5-クロロピリジン-2-カーボイル酸(CAS番号: 1256794-05-4)の使用には、GHS( Globally Harmonized S...
エチル4-(シクロ Pentagonyl)アミノ-2-メチル硫化基ピリミジン-5-カルボキシレートを取り扱う際の実験室安全事項は何ですか?
取り扱いには、耐薬品性の容器を使用し、通気性の良い場所で操作することを推奨します。漏れ時は、SDS(安全データシート)を参照して適切な措置を取ること。手洗いと洗...
(S)-3-ベンZYルピペリジン塩酸塩とは何ですか?
(S)-3-ベンZYルピペリジン塩酸塩は、CAS番号1258940-00-9で表される化合物です。これは、(S)-3-苯基哌啶的盐酸盐であり、主に医薬品の原料と...
3,5-二甲基金剛胺の主な用途は何ですか?
3,5-二甲基金剛胺は、主に医薬品の原料として使用され、また抗うつ薬や抗アルツハイマー薬の開発に利用されます。さらに、化粧品や食品添加物の製造でも重要な役割を果...
ビス(4-メチル-2-ペンチル)フェニルカルボン酸エステルの代替品はありますか?
ビス(4-メチル-2-ペンチル)フェニルカルボン酸エステル (CAS番号: 1398066-13-1) の代替品には、ビス(2-エチルヘキシル)フェノールカルボ...
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.










![Methyl 4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)bicyclo[2.2.2]octane-1-carboxylate structure Methyl 4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)bicyclo[2.2.2]octane-1-carboxylate structure](https://static.chemtradehub.com/structs/943/943845-74-7-b7e5.webp)
![4-Chloro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine structure 4-Chloro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine structure](https://static.chemtradehub.com/structs/869/869335-75-1-a9d0.webp)


