The second virial coefficient of quadrupolar two center Lennard-Jones models
文献信息
The second virial coefficient of 2-center Lennard-Jones molecules which have an embedded point quadrupole has been determined ia numerical integration. A number of models with different reduced bond lengths and quadrupole moments have been considered. For each model the second virial coefficient has been determined for a range of temperatures. It is shown that the presence of the quadrupole moment significantly raises the Boyle temperature and, for a certain temperature, reduces the value of the second virial coefficient with respect to the non-polar model. Empirical fits for B2 are given which reproduce the generated data. It is also shown that the inclusion of the quadrupole considerably improves the description of B2 for real substances which have a significant quadrupole moment, as is the case for CO2 . The inclusion of the quadrupole is also required for understanding the cross virial coefficient between a spherical and a quadrupolar molecule, for example the interaction between Xe and CO2.
相关文献
Synthesis of N-doped graphene quantum dots by pulsed laser ablation with diethylenetriamine (DETA) and their photoluminescence
S. R. M. Santiago, T. N. Lin, C. H. Chang, Y. A. Wong, C. A. J. Lin, C. T. Yuan, J. L. Shen
DOI: 10.1039/C7CP03993J
On the role of topology in regulating transcriptional cascades
Alireza Mashaghi
DOI: 10.1039/C7CP02671D
Mechanistic investigations of confinement effects on the self-assembly of symmetric amphiphilic copolymers in thin films
Dan Mu, Jian-Quan Li, Sheng-Yu Feng
DOI: 10.1039/C7CP02019H
Graphitic carbon coupled poly(anthraquinone) for proton shuttle flow-in-a-cell application
Selvam Mathi, Rudra Kumar, Rajaram K. Nagarale, Ashutosh Sharma
DOI: 10.1039/C6CP08419B
Comment on “Brownian diffusion of a particle at an air/liquid interface: elastic (not viscous) response of the surface”
G. Boniello, A. Stocco, C. Blanc, M. Nobili
DOI: 10.1039/C7CP02970E
Polarity governed selective amplification of through plane proton shuttling in proton exchange membrane fuel cells
Manu Gautam, Mruthyunjayachari Chattanahalli Devendrachari, Ravikumar Thimmappa, Alagar Raja Kottaichamy, Shahid Pottachola Shafi, Pramod Gaikwad, Harish Makri Nimbegondi Kotresh, Musthafa Ottakam Thotiyl
DOI: 10.1039/C6CP07724B
The excited-state decay mechanism of 2,4-dithiothymine in the gas phase, microsolvated surroundings, and aqueous solution
Bin-Bin Xie, Qian Wang, Wei-Wei Guo, Ganglong Cui
DOI: 10.1039/C7CP00478H
Structural insights into the multinuclear speciation of tetravalent cerium in the tri-n-butyl phosphate–n-dodecane solvent extraction system
Mark R. Antonio, Ross J. Ellis, Shanna L. Estes, Mrinal K. Bera
DOI: 10.1039/C7CP03350H
Increased thermal stability of activated N2 adsorbed on K-promoted Ni{110}
Tao Liu, Israel Temprano, Stephen J. Jenkins
DOI: 10.1039/C7CP01694H
Spin polynomial similarity transformation for repulsive Hamiltonians: interpolating between coupled cluster and spin-projected unrestricted Hartree–Fock
Matthias Degroote, Jinmo Zhao, Yiheng Qiu
DOI: 10.1039/C7CP04075J
您可能还喜欢
如何储存1,2-环己二酮环乙缩醛(CAS号:4746-96-7)?
1,2-环己二酮环乙缩醛应储存在阴凉、干燥、通风良好的地方,避免阳光直射。建议使用密封容器保存,并保持环境温度在室温范围内,远离火源和热源。
Ecopladib(CAS号:381683-92-7)的市场或研究趋势如何?
Ecopladib作为一种新型的药物,主要应用于治疗高胆固醇等疾病。目前,市场和研究趋势显示,Ecopladib因其独特的药理作用而受到关注。随着对心血管疾病治...
2,3-Dimethyl-3H-imidazo[4,5-c]pyridine(CAS号:52538-09-7)通常如何合成?
2,3-二甲基-3H-咪唑[4,5-c]吡啶通常通过咪唑和2,3-二甲基吡啶的缩合反应合成。具体来说,将咪唑和2,3-二甲基吡啶在适当的溶剂中进行加热或加压反应...
2,3,4,5-tetrahydro-1H-3-苯并氮杂环;盐酸盐(CAS号:17379-01-0)的市场或研究趋势如何?
该化合物在药物化学和有机合成中有一定的应用。近年来,随着对新型药物化合物的需求增加,该化合物的研究趋势主要集中在探索其生物活性,尤其是其在神经系统疾病治疗中的潜...
如何储存盐酸甘氨酸丁酯(CAS号:13048-99-2)?
盐酸甘氨酸丁酯应储存在阴凉、干燥、通风良好的地方,避免阳光直射和高温环境,温度应控制在25℃以下。储存容器应密封,避免与空气中的水分和酸性物质接触,以防发生水解...
什么是2-Iodo-N,N-dimethylbenzamide(CAS号:54616-46-5)?
2-碘-N,N-二甲基苯胺是一种有机化合物,化学名为2-Iodo-N,N-dimethylbenzamide。其分子式为C<sub>9</sub>H<sub>1...
5-溴-2-(4H-1,2,4-三唑-4-基)吡啶(CAS号:959240-99-4)的市场或研究趋势如何?
随着医药、农药和新材料领域的发展,该化合物作为关键中间体的应用日益增多。特别是在药物合成中,由于其独特的化学性质,可以用于合成多种药物分子。未来的研究趋势可能集...
2,4-二溴-6-三氟甲基嘧啶(CAS号:785778-00-9)通常如何合成?
2,4-二溴-6-三氟甲基嘧啶通常通过溴化反应合成。首先,将6-三氟甲基嘧啶与溴化剂(如液溴)在适当的溶剂(如二氯甲烷、四氢呋喃)中反应,加入适当的催化剂(如四...
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.














