Density and Viscosity Measurements of Dimethoxymethane and 1,2-Dimethoxyethane from 243 K to 373 K up to 20 MPa

Zheng, Pingjun; Meng, Xianyang; Wu, Jiangtao; Liu, Zhigang

doi:10.1007/s10765-008-0503-0

Cited by 35 publications

(25 citation statements)

References 39 publications

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“…In all MD simulations, we used the modified TrAPPE united-atom (UA) force-field introduced by Fischer et al [ 42 , 43 ], which has been thoroughly validated through extensive comparisons of its predictions for several material properties (density, mean square radius-of-gyration, self-diffusion coefficient, dynamic structure factor, etc.) of low and high molecular weight linear and ring PEO melts with published simulation [ 44 ] or experimental [ 45 , 46 , 47 , 48 , 49 , 50 , 51 , 52 ] data and/or the predictions of other force fields reported in the literature [ 53 ]. The simulations were executed with the GROMACS [ 54 ] simulation software in the isothermal–isobaric (NPT) statistical ensemble by applying the Nosé–Hoover thermostat [ 55 , 56 ] coupled with the Parrinello–Rahman [ 57 ] barostat to keep the temperature T and the pressure P fixed at the desired values ( T = 413 K and P = 1 atm).…”

Section: Molecular Model and Simulated Systemsmentioning

confidence: 99%

Microscopic Dynamics and Topology of Polymer Rings Immersed in a Host Matrix of Longer Linear Polymers: Results from a Detailed Molecular Dynamics Simulation Study and Comparison with Experimental Data

2016

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Abstract:We have performed molecular dynamics (MD) simulations of melt systems consisting of a small number of long ring poly(ethylene oxide) (PEO) probes immersed in a host matrix of linear PEO chains and have studied their microscopic dynamics and topology as a function of the molecular length of the host linear chains. Consistent with a recent neutron spin echo spectroscopy study (Goossen et al., Phys. Rev. Lett. 2015, 115, 148302), we have observed that the segmental dynamics of the probe ring molecules is controlled by the length of the host linear chains. In matrices of short, unentangled linear chains, the ring probes exhibit a Rouse-like dynamics, and the spectra of their dynamic structure factor resemble those in their own melt. In striking contrast, in matrices of long, entangled linear chains, their dynamics is drastically altered. The corresponding dynamic structure factor spectra exhibit a steep initial decay up to times on the order of the entanglement time τ e of linear PEO at the same temperature but then they become practically time-independent approaching plateau values. The plateau values are different for different wavevectors; they also depend on the length of the host linear chains. Our results are supported by a geometric analysis of topological interactions, which reveals significant threading of all ring molecules by the linear chains. In most cases, each ring is simultaneously threaded by several linear chains. As a result, its dynamics at times longer than a few τ e should be completely dictated by the release of the topological restrictions imposed by these threadings (interpenetrations). Our topological analysis did not indicate any effect of the few ring probes on the statistical properties of the network of primitive paths of the host linear chains.

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Section: Molecular Model and Simulated Systemsmentioning

confidence: 99%

Microscopic Dynamics and Topology of Polymer Rings Immersed in a Host Matrix of Longer Linear Polymers: Results from a Detailed Molecular Dynamics Simulation Study and Comparison with Experimental Data

2016

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“…† The absolute viscosity (h) of the solution at 20 C is 0.74 mPa s, which is marginally higher than the neat solvent (h for DME ¼ 0.4341 mPa s). 28 Compared to previously published data for Mg(OR) 2 :AlCl 3 , 17 cyclic voltammograms (CV) for 1 : 2 Mg(HFIP) 2 : AlCl 3 show a few signicant improvements (Fig. 1a).…”

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confidence: 48%

A fluorinated dialkoxide-based magnesium-ion electrolyte

2017

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Efficient large scale electrochemical energy storage systems, such as those based on multivalent ions, are a prerequisite for the realization of intermittent renewable energy sources. From the perspectives of both cost and environmental concerns, it is of critical importance that components of these systems are synthesized using sustainable chemical processes starting from their initial conception. Herein, we report on a fluorinated dialkoxide-based magnesium-ion electrolyte that is synthesized through an atom-efficient and scalable process without the use of any metal alkyls. The electrolyte composition results in high solution conductivity (4.77 mS cm À1 at 26.3 C), low overpotentials, ca. 100% coulombic efficiency for electrodeposition/ dissolution, and good performance in full battery cells using Chevrel phase Mo 6 S 8 . Multivalent battery chemistries represent one possible route for future energy storage in applications such as transportation and the electrical grid. 1,2 The high volumetric energy density (3832 mA h cm À3 ) 3 and suitably negative reduction potential (À2.356 V vs. SHE) 3 of magnesium metal has drawn a great deal of attention in the eld of rechargeable batteries. Unfortunately, the realization of batteries that use this chemistry has proved difficult to achieve in practice, mostly due to the propensity of Mg to passivate either intrinsically or from environmental factors such as the electrolyte with which it comes in contact. 1,4 As such, one of the main issues in this area is the rational design of electrolytes capable of activating the metal surface for reversible Mg electrodeposition while also being able to withstand oxidizing voltages. Earlier methods to create electroactive Mg solutions relied on the use of Grignard-type compounds in combination with Lewis acids such as AlCl 3 in ether-based solvents. 5,6 Due to the high degree of reactivity associated with these solutions, research efforts in the past few years have been dedicated to nding alternatives. One such option is Mg(HMDS) 2 :AlCl 3 (HMDS ¼ hexamethyldisilazide), 7 though unfortunately the synthesis of Mg(HMDS) 2 also requires the use of metal alkyls. 8 Additionally, while some so-called "traditional" electrolyte anions such as perchlorates have been shown to lead to anode passivation, 9 others such as bis(triuoromethane) sulfonamide (TFSI À ) 3,10 have recently been shown to support reversible Mg ion electrochemistry, though they suffer from signicant plating and stripping overpotentials in addition to being synthetically exigent. 11,12 Electrolytes that utilize magnesium alkoxides have also been of interest in the Mg-ion community, given the less nucleophilic nature of alkoxides compared to amides. Mg compounds of the type ROMgCl 13-15 (R ¼ alkyl, aryl), when combined with AlCl 3 or MgCl 2 , have been demonstrated as Mg-ion electrolytes with desirable electrochemical properties. Expanding on this idea, a recent paper shows that mixtures of uorinated alkoxymagnesium halides with AlCl 3 perform more favorably than their n...

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“…Thus, there is an urgent need for thermophysical property experimental data, and especially at high pressures. The thermal conductivity and vapor pressure of liquid 1, 2-dimethoxymethane [3,4], and the density and viscosity of dimethoxymethane and 1, 2-dimethoxyethane [5] have been previously reported by our group. To the best of our knowledge, thermal conductivity data of 1, 2-dimethoxyethane are scarce.…”

Section: Introductionmentioning

confidence: 55%

Thermal Conductivity of Liquid 1, 2-Dimethoxyethane from 243K to 353K at Pressures up to 30MPa

Zheng

Qian

et al. 2009

Int J Thermophys

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The thermal conductivity of liquid 1, 2-dimethoxyethane was measured from 243 K to 353 K at pressures from 0 to 30 MPa by the transient hot-wire technique employing two anodized tantalum hot wires. The experimental data were correlated as a function of pressure and temperature. The average absolute deviation of experimental data from those calculated by the equation was 0.24 %, and the maximum absolute deviation was 0.80 %. The uncertainty of the thermal conductivity was 2.0 % with a coverage factor of k = 2.

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Density and Viscosity Measurements of Dimethoxymethane and 1,2-Dimethoxyethane from 243 K to 373 K up to 20 MPa

Cited by 35 publications

References 39 publications

Microscopic Dynamics and Topology of Polymer Rings Immersed in a Host Matrix of Longer Linear Polymers: Results from a Detailed Molecular Dynamics Simulation Study and Comparison with Experimental Data

Microscopic Dynamics and Topology of Polymer Rings Immersed in a Host Matrix of Longer Linear Polymers: Results from a Detailed Molecular Dynamics Simulation Study and Comparison with Experimental Data

A fluorinated dialkoxide-based magnesium-ion electrolyte

Thermal Conductivity of Liquid 1, 2-Dimethoxyethane from 243K to 353K at Pressures up to 30MPa

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