Interactions of adsorbed CO2 on water ice at low temperatures
文献信息
L. J. Karssemeijer, G. A. de Wijs, H. M. Cuppen
We present a computational study into the adsorption properties of CO2 on amorphous and crystalline water surfaces under astrophysically relevant conditions. Water and carbon dioxide are two of the most dominant species in the icy mantles of interstellar dust grains and a thorough understanding of their solid phase interactions at low temperatures is crucial for understanding the structural evolution of the ices due to thermal segregation. In this paper, a new H2O–CO2 interaction potential is proposed and used to model the ballistic deposition of CO2 layers on water ice surfaces, and to study the individual binding sites at low coverages. Contrary to recent experimental results, we do not observe CO2 island formation on any type of water substrate. Additionally, density functional theory calculations are performed to assess the importance of induced electrostatic interactions.
相关文献
Facile synthesis of yolk–shell structured Si–C nanocomposites as anodes for lithium-ion batteries
Lei Pan, Haibin Wang, Dacheng Gao, Shengyang Chen, Lei Tan, Lei Li
DOI: 10.1039/C4CC01728E
An electrochemical immunosensing system on patterned electrodes for immunoglobulin E detection
Seung Jun Oh, Jun Ki Ahn, Hun Park, Yesol Song, Seong Jung Kwon, Hang-Beum Shin
DOI: 10.1039/C9AY01257E
Highly chemoselective difluoromethylative homologation of iso(thio)cyanates: expeditious access to unprecedented α,α-difluoro(thio)amides
Margherita Miele, Rosarita D’Orsi, Vellaisamy Sridharan, Wolfgang Holzer, Vittorio Pace
DOI: 10.1039/C9CC06929A
Pt nanoparticles supported on YCoxFe1−xO3 perovskite oxides: highly efficient catalysts for liquid-phase hydrogenation of cinnamaldehyde
Yujie Xue, Huiyue Xin, Wenhui Xie, Peng Wu, Xiaohong Li
DOI: 10.1039/C9CC00318E
Surfactant-templated zeolites for the production of active pharmaceutical intermediates
Noemi Linares, Francisco G. Cirujano, Dirk E. De Vos, J. García-Martínez
DOI: 10.1039/C9CC06696A
A novel highly selective fluorescent probe for imaging of cysteine both in living cells and zebrafish
Li Wang, Mingguang Ren, Zihong Li, Lixuan Dai, Weiying Lin
DOI: 10.1039/C9AY01167F
A differential extended gate-AlGaN/GaN HEMT sensor for real-time detection of ionic pollutants
Bin Miao, Jian Zhang, Bin Zeng, Jiadong Li
DOI: 10.1039/C9AY01019J
An electrostatic self-assembly route to prepare C-dots/gold nanoclusters for dual-emission ratiometric optical thermometry in living cells
Xiaojie Zhang, Chunxia Yin, Xun Zhang, Jiaping Zhang, Xinwai Wang, Jingwei Xin
DOI: 10.1039/C9AY01115C
Quantitative analysis of toxic elements in polypropylene (PP) via laser-induced breakdown spectroscopy (LIBS) coupled with random forest regression based on variable importance (VI-RFR)
Ke Liu, Di Tian, Heyi Xu, Hongxia Wang, Guang Yang
DOI: 10.1039/C9AY01796H
您可能还喜欢
硅烷偶联剂ZQ-172(CAS号:1067-53-4)的主要用途是什么?
硅烷偶联剂ZQ-172主要用于增强无机填料与有机高分子材料之间的相容性,常见于橡胶、塑料、涂料和胶黏剂等复合体系中。其硅氧烷基团可与玻璃纤维、二氧化硅等无机物表...
如何处理含有6-(2,4-二甲氧基苯基)-2-吡啶甲醇(CAS号:887981-31-9)的废料?
对于含有该化合物的废料,首先应收集并分类存放,避免与其它化学品混合。在处理前,需进行必要的检测,确定其含量和性质。随后,可以采用化学氧化、生物降解或物理吸附等方...
甲砜霉素甘氨酸酯盐酸盐(CAS号:2611-61-2)的物理化学性质是什么?
该化合物为白色或类白色结晶性粉末,不溶于水,溶于乙醇和氯仿。分子量为403.03 g/mol。它具有手性,含有三个手性中心,分别为2S,3R构型。该化合物在酸性...
如何储存反式-环丙烷-1,2-二胺双盐酸盐(CAS号:3187-76-6)?
反式-环丙烷-1,2-二胺双盐酸盐应存放在阴凉、干燥且通风良好的地方,避免阳光直射。储存容器应密封,以防挥发和受潮。同时,应远离火源和热源,确保储存环境温度不超...
什么是吩嗪硫酸甲酯(CAS号:299-11-6)?
吩嗪硫酸甲酯是一种有机化合物,化学结构由吩嗪环与甲酯基团构成,分子式为C10H9N2SO4。其为吩嗪类衍生物,具有典型的芳香环结构和酯基官能团,常作为氧化剂或染...
N1-异丙基二乙烯三胺(CAS号:207399-20-0)的市场或研究趋势如何?
随着绿色化学和环保意识的提高,N1-异丙基二乙烯三胺的研究趋势正向低毒、环保的方向发展。市场趋势方面,由于其在功能性材料、药物合成等领域的需求,预计其市场需求将...
4,4-Dimethyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-amine(CAS号:1182284-47-4)应用于哪些行业?
该化合物在医药、聚合物、传感器和半导体领域有潜在的应用。在医药领域,作为一种新型的噻唑类化合物,它可能具有抗炎、抗病毒等生物活性。在聚合物领域,该化合物可用作增...
处理5-(PYRIDIN-4-YL)-OXAZOL-2-YLAMINE(CAS号:1014629-83-4)时应注意哪些实验室安全事项?
在处理5-(吡啶-4-基)-2-氧代-1-氧杂环己烷-3-胺时,应佩戴防护眼镜、手套和防护服。实验应在通风橱中进行,以避免吸入有害气体。如果发生泄露,应立即用大...
什么是伊托必利N-氧化物(CAS号:141996-98-7)?
伊托必利N-氧化物是一种化学化合物,其分子结构是伊托必利的N位进行氧化处理后的产物。它具有一定的生物活性,主要用于药物研究和开发。
氟氯烟酸(CAS号:82671-06-5)安全吗?
氟氯烟酸属于有机氯化物,具有一定的毒性,需谨慎处理。在操作过程中,应佩戴防护手套、护目镜和实验服,避免吸入其粉尘或蒸汽。接触皮肤或眼睛可能导致刺激,应采取适当的...
来源期刊
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.










![(1S)-1,5-Anhydro-1-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-D-glucitol structure (1S)-1,5-Anhydro-1-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-D-glucitol structure](https://cnstatic.chemtradehub.com/structs/761/761423-87-4-dbeb.webp)



