Molecular dynamics simulations study for the effect of cations hydration on the surface tension of the electrolyte solutions

Yuan, Yuan; Zhan, Weiquan; Yi, Hao; Zhao, Yunliang; Song, Shaoxian

doi:10.1016/j.colsurfa.2017.12.005

Cited by 38 publications

(15 citation statements)

References 16 publications

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“…For different interlayer cations, the maximum adsorption energy of cement-stabilized MMT displays the order Na-MMT > K-MMT > Ca-MMT > Mg-MMT, as summarized in Table . While the adsorption energy of pure MMT has been reported to have a different descending order of Mg-MMT > Ca-MMT > Na-MMT > K-MMT. , This might be due to the influence of CSH layers. In addition, when the interlayer cations are divalent ions (Ca and Mg), the adsorption energy of MMT is lower than that of monovalent ions (Na and K) in the interlayer.…”

Section: Resultsmentioning

confidence: 97%

“…While the adsorption energy of pure MMT has been reported to have a different descending order of Mg-MMT > Ca-MMT > Na-MMT > K-MMT. 60,61 This might be due to the influence of CSH layers. In addition, when the interlayer cations are divalent ions (Ca and Mg), the adsorption energy of MMT is lower than that of monovalent ions (Na and K) in the interlayer.…”

Section: Adsorption Energy Of Csh−mmtmentioning

confidence: 99%

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Revealing Expansion Mechanism of Cement-Stabilized Expansive Soil with Different Interlayer Cations through Molecular Dynamics Simulations

Du¹,

Zhou²,

Lin³

et al. 2020

J. Phys. Chem. C

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Expansion of clay minerals in expansive soil, such as montmorillonite (MMT), is critical to a broad class of problems in science and engineering. Cement is one of the most widely used materials in the treatment of expansive soil. However, at present, the expansion mechanism of the soil treated by cement has not been thoroughly investigated at the nanoscale level. In this paper, four types of cement-stabilized MMT (Na-MMT, K-MMT, Ca-MMT, and Mg-MMT) molecular models with different interlayer cations and surface charges are established and validated by experimental data. The maximum adsorption energies of the four different cement-stabilized MMT systems are then investigated through molecular simulations, and the optimum water ratios are proposed for the four cement-stabilized MMT systems to achieve proper volume stability. The numerical simulations also show that the volume change of cement-stabilized MMT depends not only on the water-absorbing capacity but also on the CSH−MMT interface energy as well as the competitive absorption of CSH and MMT. For different types of expansive soil, Mg 2+ or K + modification may be used to improve the efficiency of the expansion control.

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Section: Resultsmentioning

confidence: 97%

Section: Adsorption Energy Of Csh−mmtmentioning

confidence: 99%

Revealing Expansion Mechanism of Cement-Stabilized Expansive Soil with Different Interlayer Cations through Molecular Dynamics Simulations

Du¹,

Zhou²,

Lin³

et al. 2020

J. Phys. Chem. C

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show abstract

“…This might be explained by the different counter ion. 44,45 Measurements of fluorescence were carried out on the polymer solutions neutralized in the two different ways in order to estimate the CMC values (Fig. 8) of the polymer solutions.…”

Section: Surface Activitymentioning

confidence: 99%

The effect of macromolecular structure on the rheology and surface properties of amphiphilic random polystyrene-r-poly(meth)acrylate copolymers prepared by RDRP

2020

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“…When doping Ca, the foreign atoms act as a modifying agent, which changes not only the surface energy but also the mobility and reaction kinetics as they exhibit different hydration energy and diffusivity when compared to Li + ions. First, due to the more negative hydration enthalpy of Ca 2+ (−1577 kJ mol −1 ) as compared to Li + (−520 kJ mol −1 ), the absorbed Ca 2+ could lower the reaction surface energy by enhancing the lattice surface tension of Li 3 VO 4 30 . This energy also reflects the fact that the stronger binding of Ca sites with water molecules inhibits further crystallization.…”

Section: Resultsmentioning

confidence: 99%

Sub-micro droplet reactors for green synthesis of Li3VO4 anode materials in lithium ion batteries

Huu

et al. 2021

Nat Commun

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The conventional solid-state reaction suffers from low diffusivity, high energy consumption, and uncontrolled morphology. These limitations are competed by the presence of water in solution route reaction. Herein, based on concept of combining above methods, we report a facile solid-state reaction conducted in water vapor at low temperature along with calcium doping for modifying lithium vanadate as anode material for lithium-ion batteries. The optimized material, delivers a superior specific capacity of 543.1, 477.1, and 337.2 mAh g−1 after 200 and 1000 cycles at current densities of 100, 1000 and 4000 mA g−1, respectively, which is attributed to the contribution of pseudocapacitance. In this work, we also use experimental and theoretical calculation to demonstrate that the enhancement of doped lithium vanadate is attributed to particles confinement of droplets in water vapor along with the surface and structure variation of calcium doping effect.

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Molecular dynamics simulations study for the effect of cations hydration on the surface tension of the electrolyte solutions

Cited by 38 publications

References 16 publications

Revealing Expansion Mechanism of Cement-Stabilized Expansive Soil with Different Interlayer Cations through Molecular Dynamics Simulations

Revealing Expansion Mechanism of Cement-Stabilized Expansive Soil with Different Interlayer Cations through Molecular Dynamics Simulations

The effect of macromolecular structure on the rheology and surface properties of amphiphilic random polystyrene-r-poly(meth)acrylate copolymers prepared by RDRP

Sub-micro droplet reactors for green synthesis of Li3VO4 anode materials in lithium ion batteries

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