Coherent polarization transfer in chemically exchanging systems
文献情報
Andrey N. Pravdivtsev, Jan-Bernd Hövener
Signal Amplification by Reversible Exchange (SABRE) uses para-enriched dihydrogen, pH2, to boost the NMR signal by several orders of magnitude. Although the method was discovered more than a decade ago, the quest to optimize SABRE and to establish a complete description in silico is ever ongoing. The simulation of SABRE is exacerbated by a complex interplay of chemical exchange and coherent polarization transfer. Here, we compare two different simulation approaches, Markov chain Monte Carlo (MC) simulations and a modification of the Liouville von Neumann equation with superoperators of chemical exchange (SO). We apply these methods to simulate the fate of truncated and full, three and four spin-½ systems in two different experiments: continuous polarization at a constant or alternating B0 field. For all cases, MC and SO provided similar results, and previously reported experimental data were well reproduced. It appears that both methods are well suited to approach this matter, while SO was faster than MC by several orders of magnitude in the cases discussed.
関連文献
Correction: Rational design and recent advancements of additives engineering in ASnI3 tin-based perovskite solar cells: insights from experiments and computational
Novrita Idayanti
DOI: 10.1039/D4SE90004A
Theoretical investigation on the ligands constructed from phenanthroline and five-membered N-heterocyclic rings for bonding and separation properties of Am(iii) and Eu(iii)
Shouqiang Wu, An Yong Li
DOI: 10.1039/D3CP05101C
Effect of substituting donors on the hole mobility of hole transporting materials in perovskite solar cells: a DFT study
Md Al Mamunur Rashid, Sein Min, Sung Keon Namgoong, Keunhong Jeong
DOI: 10.1039/D3CP04310J
Trapping and thermal migration of the first- and second-row atoms in Ar, Kr and Xe crystals
Iosif V. Leibin, Dmitry S. Bezrukov, Alexei A. Buchachenko
DOI: 10.1039/D3CP04178F
Improved ion adsorption capacities and diffusion dynamics in surface anchored MoS2⊥Mo4/3B2 and MoS2⊥Mo4/3B2O2 heterostructures as anodes for alkaline metal-ion batteries
Zifeng Song, Haoliang Liu, Baiyi Chen, Qin Jiang, Fengxiang Sui, Kai Wu, Yonghong Cheng, Bing Xiao
DOI: 10.1039/D3CP05035A
Utilization of the through-space effect to design donor–acceptor systems of pyrrole, indole, isoindole, azulene and aniline
DOI: 10.1039/D3CP03393G
Reaction mechanism of the ethynylation of formaldehyde on copper terminated Cu2O(100) surfaces: a DFT study
DOI: 10.1039/D3CP03903J
Study on a direct hydrazine borane fuel cell based on an anion exchange membrane
Yang Zhang, Wenxing Jiang, Zhenying Chen, Yingying Liu, Chengwei Deng, Xiaodong Zhuang, Junliang Zhang, Changchun Ke
DOI: 10.1039/D3SE01401K
こちらもおすすめ
2-メトキシ-4-(メチルスルフィニル)アミンの主な用途は何ですか?
2-メトキシ-4-(メチルスルフィニル)アミンは、主に医薬品および農薬の製造に使用されます。また、合成化学の一部として研究用材料としても利用されます。
4,6-二氯-N-甲基ピラミジンアミンの代替品はありますか?
代替品としては、4,6-二クロロピラミジンアミンや他のピラミジン系化合物が考えられます。ただし、目的と用途によって最適な代替品は異なります。
6-氯-4-甲基-1H-吲哚を含む廃棄物はどのように処理すべきですか?
6-氯-4-甲基-1H-吲哚の廃棄物は、適切な容器に収集し、密閉して保管します。温度は常温、湿度は低く、直射日光を避けて保管することを推奨します。廃棄処理は専門...
2-フローユロ-4-(トリフルオロメチル)ベンゾイドについて「に適用される法規ガイドラインは何ですか」
2-フローユロ-4-(トリフルオロメチル)ベンゾイドのCAS番号は207974-08-1です。この化合物はGHS分類で毒性物質と有害な反応物質として分類されます...
4-ニトロフェニルN-[(ベンゼルオキシルカーボンイル]グリシングリシングリシン酸はどのように保存すればよいですか?
4-ニトロフェニルN-[(ベンゼルオキシルカーボンイル]グリシングリシングリシン酸は、室温で暗所に保管し、乾燥した環境で保存することを推奨します。容器は密閉性の...
イソデスロラタドリンの代替品はありますか?
イソデスロラタドリンの代替品としては、デスロラタドリンや他の抗ヒスタミン薬が挙げられます。具体的には、デスロラタドリン、ラセカミド、フェルタドリンなどが、症状や...
5-甲氧基-1,2,3,4-四氢异喹啉盐酸盐はどのように合成されますか?
5-甲氧基-1,2,3,4-四氢异喹啉盐酸盐の一般的な合成方法は、メタノール中で5-メトキシ-1,2,3,4-四ヒュドロイソキシンを塩酸で塩化します。この反応で...
4-アミノ-5-メトキシ-2-トルエンサルホニック酸についての法規ガイドラインは何ですか?
CAS番号6471-78-9の4-アミノ-5-メトキシ-2-トルエンサルホニック酸は、GHS分類では corrosive(腐食性)と識別されます。EUのREAC...
甲基孕酮を取り扱う際の実験室安全事項は何ですか?
甲基孕酮の取り扱いは、PPE(個人保護具)の使用が必要な重要な安全事項を伴います。防塵マスク、ゴーグル、手袋を着用することが推奨されます。ドラフトチャンバーを使...
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.














