Solvation structure and dynamics of Li+ ion in liquid water, methanol and ethanol: A comparison study

Zeng, Yongping; Wang, Chunfeng; Zhang, Xiaobin; Ju, Shengui

doi:10.1016/j.chemphys.2014.02.006

Cited by 21 publications

(17 citation statements)

References 64 publications

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“…This may be due to a weakening of the hydrogen-bonding geometries in CPMD simulations with BLYP functional. 31 This behavior has been observed in the Monte Carlo simulations of Stubbs and Siepmann in a methanol-CO 2 system. 44 There is a clear peak occurring for the S Th −C CO 2 RDFs in contrast to the other pairs in Figure 2.…”

Section: Resultsmentioning

confidence: 67%

Structural Properties and Dynamics of Thiophene in Sub/Supercritical Carbon Dioxide from Car–Parrinello Molecular Dynamics Simulations

Zeng

Wang

et al. 2015

J. Phys. Chem. B

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Structrual and dynamic properties of thiophene (C4H4S) in supercritical carbon dioxide were studied using Car-Parrinello molecular dynamics simulations. The geometries and energies optimized for the thiophene-CO2 complex show a stable C-H···O hydrogen bond interactions both in gas phase and in supercritical CO2. The radial distribution functions of CO2 around thiophene in the supercritical phase state show a correlation suggesting C-H···O hydrogen bond and S···C interaction. Local structural properties of the mixtures were investigated by angular-radial distributions and spatial distribution functions. The results show a mutually parallel arrangement between the thiophene plane and CO2 molecules at short distances and a high probability of the thiophene being located in the radial directions of the CO2 molecules. The decay of orientational correlations at 318.15 K shows slower relaxation compared to those of 298.15 K for first and second rank correlations. The vibrations of CO2 and thiophene molecules have been examined through an analysis of the velocity autocorrelation functions of the atoms. The C-H stretching modes of thiophene in the isolated configuration are less red-shifted and have a much narrower frequency range than that in the mixtures.

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Section: Resultsmentioning

confidence: 67%

Structural Properties and Dynamics of Thiophene in Sub/Supercritical Carbon Dioxide from Car–Parrinello Molecular Dynamics Simulations

Zeng

Wang

et al. 2015

J. Phys. Chem. B

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“…With regards to Li + , which is the focus of our study, it is highly surprising that such small ion can feature weak adsorption at the interface, unless the ion's hydration water plays a role in driving this effect. 20,[37][38][39] Explicit polarizability may be important for understanding this, but in this case it is the polarization of the solvent molecules at short separations from the small Li + ion that is crucial. 40,41 The sensitivity of the Li + -water solvation structure can also be inferred from the analysis of extensive experimental studies, which have raised questions about the relative stability of water around Li + .…”

Section: -36mentioning

confidence: 99%

“…40,41 The sensitivity of the Li + -water solvation structure can also be inferred from the analysis of extensive experimental studies, which have raised questions about the relative stability of water around Li + . 39,[42][43][44] In particular, it is still unclear whether the Li + -water coordination number is closer to 4 or 6 at moderate concentrations, ∼ 1 M.…”

Section: -36mentioning

confidence: 99%

Lithium Ion–Water Clusters in Strong Electric Fields: A Quantum Chemical Study

2015

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We use density functional theory to investigate the impact that strong electric fields have on the the structure and energetics of small lithium ion-water clusters, Li + · nH 2 O, with n=4, 6. We find that electric field strengths of ∼ 0.5 V/Å are sufficient to break the symmetry of the n = 4 tetrahedral energy minimum structure, which undergoes a transformation into an asymmetric planar cluster, consisting of three water molecules bound to lithium and one additional molecule in the second solvation shell.Interestingly, this cluster remains the global minimum configuration at field strengths 0.15 V/Å. The 6-coordinated cluster, Li + · 6H 2 O, features a similar transition to 5-and 4-coordinated clusters at field strengths ∼ 0.2 V/Å and ∼ 0.3 V/Å respectively, with the tetra-coordinated structure being the global minimum even in the absence of the field. Our findings are relevant to understanding the behaviour of the Li + ion in aqueous environments under strong electric fields and in interfacial regions where field gradients are significant.

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“…In recent years, many efforts have been devoted to experimentally investigate physical properties of small alcohols, encompassing their solvent properties, 1,2 mixtures with water, [3][4][5][6] and phase behavior in general. 7,8 At the same time, computer simulations and theoretical approaches have proved to constitute important tools in supporting experimental investigations: in particular, a significant number of numerical studies have focused on structure, [9][10][11][12] thermodynamics, and phase equilibria 13 of these alcohols. In this context, many different models have been proposed, allowing for detailed numerical investigations of small alcohols.…”

Section: Introductionmentioning

confidence: 99%

Structure and thermodynamics of core-softened models for alcohols

Munaò

Urbič

2015

The Journal of Chemical Physics

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The phase behavior and the fluid structure of coarse-grain models for alcohols are studied by means of reference interaction site model (RISM) theory and Monte Carlo simulations. Specifically, we model ethanol and 1-propanol as linear rigid chains constituted by three (trimers) and four (tetramers) partially fused spheres, respectively. Thermodynamic properties of these models are examined in the RISM context, by employing closed formulæ for the calculation of free energy and pressure. Gas-liquid coexistence curves for trimers and tetramers are reported and compared with already existing data for a dimer model of methanol. Critical temperatures slightly increase with the number of CH2 groups in the chain, while critical pressures and densities decrease. Such a behavior qualitatively reproduces the trend observed in experiments on methanol, ethanol, and 1-propanol and suggests that our coarse-grain models, despite their simplicity, can reproduce the essential features of the phase behavior of such alcohols. The fluid structure of these models is investigated by computing radial distribution function gij(r) and static structure factor Sij(k); the latter shows the presence of a low-k peak at intermediate-high packing fractions and low temperatures, suggesting the presence of aggregates for both trimers and tetramers.

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Solvation structure and dynamics of Li+ ion in liquid water, methanol and ethanol: A comparison study

Cited by 21 publications

References 64 publications

Structural Properties and Dynamics of Thiophene in Sub/Supercritical Carbon Dioxide from Car–Parrinello Molecular Dynamics Simulations

Structural Properties and Dynamics of Thiophene in Sub/Supercritical Carbon Dioxide from Car–Parrinello Molecular Dynamics Simulations

Lithium Ion–Water Clusters in Strong Electric Fields: A Quantum Chemical Study

Structure and thermodynamics of core-softened models for alcohols

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