n-Alkyl alcohols at the water/vapour and water/benzene interfaces: a study on phase transfer energies
文献情報
Luca Frediani, Christian S. Pomelli, Jacopo Tomasi
A preliminary study on the behaviour of molecular solutes at the interface of liquid water with other media is reported. The study is based on an extension of the polarizable continuum model (PCM) which gives solvation free energy as the difference between the quantum mechanically computed free energy of the molecule inserted in the medium and that of the isolated molecule. The PCM computational scheme is modified to take into account the position and orientation of the molecule with respect to the phase separation boundary. The energetic quantity object of this study is thus a position and orientation dependent free energy function. The other features of standard PCM, in particular the use of continuum solvent response functions, are maintained. The comparison with molecular dynamics simulations shows that this model gives reasonable results, also in the presence of a phase separation. The decomposition of the free energy values along the best energetic passage from one phase to another shows that the minimum and the maximum present in the free energy profile mainly depend on non-electrostatic dispersion and steric terms.
関連文献
Palladium(0) catalyzed regioselective carbonyl propargylation across tetragonal tin(ii) oxidevia redox transmetallation
Moloy Banerjee, Sujit Roy
DOI: 10.1039/B211555G
Understanding the building-up process of three dimensional open-framework metal phosphates: Acid degradation of the 3D structures to lower dimensional structures
Amitava Choudhury
DOI: 10.1039/B210037C
A highly sensitive and selective fluorescent molecular sensor for Pb(ii) based on a calix[4]arene bearing four dansyl groups
Rémi Métivier, Isabelle Leray, Bernard Valeur
DOI: 10.1039/B301323E
Enhancement of facilitated olefin transport by amino acid in silver–polymer complex membranes
Sang Wook Kang, Jong Hak Kim, Jongok Won, Kookheon Char, Yong Soo Kang
DOI: 10.1039/B211933A
Porphyrin hetero-dimer as charge separating system for photocurrent generation
Akihiro Nomoto, Hiroaki Mitsuoka, Hidekane Ozeki, Yoshiaki Kobuke
DOI: 10.1039/B300456B
Ion-exchange synthesis and magneto-optical spectra of colored magnetic thin films composed of metal(ii) hexacyanochromate(iii)
Masanori Tozawa, Norimichi Kojima, Kazuhito Hashimoto
DOI: 10.1039/B212861F
Halogen-induced selectivity in heterogeneous epoxidation is an electronic effect—fluorine, chlorine, bromine and iodine in the Ag-catalysed selective oxidation of ethene
Richard M. Lambert, Rachael L. Cropley, Alifiya Husain, Mintcho S. Tikhov
DOI: 10.1039/B302620E
Construction of extended networks with a trimeric pyrazole synthon
Ishtvan Boldog, Eduard B. Rusanov, Joachim Sieler, Steffen Blaurock, Konstantin V. Domasevitch
DOI: 10.1039/B212540D
A highly active K-Co-Mo/C catalyst for mixed alcohol synthesis from CO + H2
Jun Bao, YiLu Fu, ZhongHai Sun, Chen Gao
DOI: 10.1039/B212504H
こちらもおすすめ
2-ブロモ-9,9-ジフェニル-9H-フルオレンの主な用途は何ですか?
2-溴-9,9-二苯基芴は、医薬品、工業材料、有機合成の研究分野で応用されます。特に、レーザー材料や機能性ポリマーの合成に使用されることがあります。また、蛍光色...
四氯化铱の市場動向や研究トレンドはどうですか?
四氯化铱の市場は研究開発分野で注目されており、特にナノ技術や金属有機框架(MOFs)の分野での需要が増加傾向にあります。価格は安定しており、中国や韓国での生産が...
1-(4-溴-3-氟苯基)-2-氯乙酮を含む廃棄物はどのように処理すべきですか?
1-(4-溴-3-氟苯基)-2-氯乙酮 (CAS番号: 1260857-14-4) の廃棄物は専門的な廃棄処理が必要です。まず、廃棄物は密閉された容器に収集し、...
苦参酚Kとは何ですか?
苦参酚Kは、CAS番号101236-49-1を持つ化合物で、主に天然由来の生薬から抽出されます。この化合物は、抗炎症作用や抗癌作用を持つことが報告されています。
POTASSIUM (1-(TERTBUTOXYCARBONYL)AZETIDIN-3-YL)TRIFLUOROBORATE を含む廃棄物はどのように処理すべきですか?
POTASSIUM (1-(TERTBUTOXYCARBONYL)AZETIDIN-3-YL)TRIFLUOROBORATE を含む廃棄物は、まず安全なエント...
4-庚基-4’-联苯羧酸の市場動向や研究トレンドはどうですか?
4-庚基-4’-聯苯羧酸は、特殊化学品や合成化学の分野で用いられる化学物質ですが、市場動向としては、研究開発の進展とともに需要が増加しています。また、環境配慮型...
6-ブロモ-3-メトキシ-1-フェニル-1H-インドゾールを含む廃棄物はどのように処理すべきですか?
6-ブロモ-3-メトキシ-1-フェニル-1H-インドゾールを含む廃棄物は、適切な化学廃棄処理が必要です。通常、廃棄物は密閉容器に収集され、専門の廃棄処理業者に引...
4,4-二甲基-2-吡咯烷酮はどの業界で使用されていますか?
4,4-二甲基-2-吡咯烷酮は医薬、ポリマー、センサー、半導体などの業界で広く使用されています。特に溶媒としての性能が高く評価されています。
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.














