Development of 3-dimensional time-dependent density functional theory and its application to gas diffusion in nanoporous materials
文献情報
I developed a novel time-dependent density functional theory (TDDFT) and applied it to complicated 3-dimensional systems for the first time. Superior to conventional TDDFT, the diffusion coefficient is modeled as a function of density profile, which is self-determined by the entropy scaling rule instead using an input parameter. The theory was employed to mimic gas diffusion in a nanoporous material. The TDDFT prediction on the transport diffusivity was reasonable compared to simulations. Moreover, the time-dependent density profiles gave an insight into the microscopic mechanism of the diffusion process.
関連文献
On the multi-reference nature of plutonium oxides: PuO22+, PuO2, PuO3 and PuO2(OH)2
Florent Réal, Paweł Tecmer, André Severo Pereira Gomes, Örs Legeza, Paul W. Ayers, Valérie Vallet
DOI: 10.1039/C6CP05429C
Combining the spin-separated exact two-component relativistic Hamiltonian with the equation-of-motion coupled-cluster method for the treatment of spin–orbit splittings of light and heavy elements
Zhanli Cao, Zhendong Li, Fan Wang, Wenjian Liu
DOI: 10.1039/C6CP07588F
Modeling the abnormally slow infiltration rate in mesoporous films
Claudio L. A. Berli, Magalí Mercuri, Martín G. Bellino
DOI: 10.1039/C6CP06602J
Mechanistic insights into CO2 reduction on Cu/Mo-loaded two-dimensional g-C3N4(001)
Penghui Li, Fang Wang, Shiqian Wei, Xinyu Li
DOI: 10.1039/C6CP08409E
Covalent functionalization of polyhedral graphitic particles synthesized by arc discharge from graphite
E. Voss, B. Vigolo, G. Medjahdi, C. Hérold, J.-F. Marêché, J. Ghanbaja, F. Le Normand, V. Mamane
DOI: 10.1039/C6CP08568G
A theoretical study of the potential energy surfaces for the double proton transfer reaction of model DNA base pairs
Chaozheng Li, Yonggang Yang, Donglin Li, Yufang Liu
DOI: 10.1039/C6CP07716A
Ethane C–H bond activation on the Fe(iv)–oxo species in a Zn-based cluster of metal–organic frameworks: a density functional theory study
Sarawoot Impeng, Siwarut Siwaipram, Sareeya Bureekaew, Michael Probst
DOI: 10.1039/C6CP07771D
The role of OH− in the formation of highly selective gold nanowires at extreme pH: multi-fold enhancement in the rate of the catalytic reduction reaction by gold nanowires
Riham El Kurdi, Digambara Patra
DOI: 10.1039/C6CP08607A
Molecular interactions of organic molecules at the air/water interface investigated by sum frequency generation vibrational spectroscopy
DOI: 10.1039/C6CP07827C
Influence of Zn on the photoluminescence of colloidal (AgIn)xZn2(1−x)S2 nanocrystals
Dharmendar Kumar Sharma, Shuzo Hirata, Lukasz Bujak, Vasudevanpillai Biju, Tatsuya Kameyama, Marino Kishi, Tsukasa Torimoto, Martin Vacha
DOI: 10.1039/C6CP07550A
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.














