New six‐site acetonitrile model for simulations of liquid acetonitrile and its aqueous mixtures

Nikitin, Alexei; Lyubartsev, Alexander P.

doi:10.1002/jcc.20721

Cited by 134 publications

(184 citation statements)

References 29 publications

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“…The second coordination shell for this pair interaction was taken place at 7.5 Å. Probability of finding C1 atom in the vicinity of the N atom was due to interactions of positively charged H atoms with the negatively charged N atom. Such coordination is observed in both three and sixsite models reported in other references 20,16,13,14 with almost the same amplitude and location. Further examination of Figure 1(a) reveals that the least interaction between C1 and N occurred at radius, 5.4 Å, where other interactions, such as C1-C2 and C1-C1, are still high enough.…”

Section: Resultssupporting

confidence: 82%

“…A further effort on the calculations of thermodynamic properties constituting with the experiments was reported in the study of Nikitin and Lyubartsev. 16 The other calculated quantity, the dielectric constant, was predicted fairly below the experimental one. In a recent study, Albertí et al proposed a portable model potential to account self-interactions and interactions with ions of the ACN.…”

mentioning

confidence: 74%

“…However, the second maximum of this interaction has relatively high value in the report of Nikitin and Lyubartsev. 16 On the other hand, an important C2-C2 coordination occurs relatively long radius, about 4.95 Å, compared to the other interactions. This distance of interaction with almost the same amplitudes was also reported in other studies.…”

Section: Resultsmentioning

confidence: 99%

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Dielectric and Transport Properties of Acetonitrile at Varying Temperatures: a Molecular Dynamics Study

Orhan

2014

Bulletin of the Korean Chemical Society

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Use of acetonitrile in electrolytes promotes better operation of supercapacitors. Recent efforts show that electrolytes containing acetonitrile can also function in a wide range of operating temperatures. Therefore, this paper addresses the dielectric relaxation processes, structure and dynamic properties of the bulk acetonitrile at various temperatures. Systems of acetonitrile were modeled using canonical ensemble and simulated by employing Molecular Dynamics method. Results show that interactions among the molecules were correlated within a cut-off radius while parallel and anti-parallel arrangements are observed beyond this radius at relatively high and low temperatures respectively. Furthermore, effects of C-C-N and C-H bending modes were greatly appreciated on the power spectral density of time rate change of dipole-dipole correlations whereas frequency shifts were observed on all modes at the lowest temperature under consideration. Linear variations with temperature were depicted for reorientation times and self-diffusion coefficients. Shear viscosity was also computed with a good accuracy within a certain range of the temperature as well.

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Section: Resultssupporting

confidence: 82%

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confidence: 74%

Section: Resultsmentioning

confidence: 99%

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Dielectric and Transport Properties of Acetonitrile at Varying Temperatures: a Molecular Dynamics Study

Orhan

2014

Bulletin of the Korean Chemical Society

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“…Force field parameters for the Li + cation, dimethyl sulfoxide and acetonitrile were taken from the work of Semino et al 30 These authors searched the literature for combinations of force fields for each of the species that reproduced experimental coordination numbers of Li + in pure DMSO and ACN. The resulting combination comprised the Strader-Feller (FS) potential for DMSO 40 and the "A model" for ACN, developed by Nikitin and Lyubartsev, 41 along with the Li + parameters proposed by Dang. 42 The LAMMPS software package 43 was used for molecular dynamic simulations with Nose-Hoover style thermostat and barostat.…”

Section: Molecular Dynamics Modelmentioning

confidence: 99%

Molecular Dynamics Modeling of the Conductivity of Lithiated Nafion Containing Nonaqueous Solvents

Burlatsky

Darling

Новиков

et al. 2016

J. Electrochem. Soc.

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We use molecular dynamics to predict the ionic conductivities of lithiated Nafion perfluorinated ionomeric membranes swelled in dimethyl sulfoxide (DMSO) and acetonitrile (ACN). The experimental conductivity of lithiated Nafion swollen with DMSO is two orders of magnitude higher than with ACN. Conversely, the mobility of Li + ions in a solution of LiPF 6 in ACN is approximately six times higher than in DMSO. In this work, we demonstrate that the ionic conductivity of Nafion is substantially governed by the concentration of free Li + ions, i.e. by the degree of dissociation of the Li + and SO 3 − pairs, and that the inherent mobility of Nafion is a cation-exchange membrane that has been extensively studied and used in aqueous electrochemical systems. In this work, we seek to understand the applicability of Nafion to flow batteries that use nonaqueous solvents and lithium salts. A flow battery is an electrochemical device that stores and releases energy by oxidizing and reducing redox molecules that remain dissolved in electrolytes. The active molecules are stored in external vessels and pumped to reactors to charge or discharge the battery. This arrangement provides a separation of energy and power that is absent from conventional enclosed batteries like lead acid. The all-vanadium redox flow battery, for example, is an aqueous system that relies on the V 2+ /V 3+ and VO 2+ /VO 2 + couples at the negative and positive electrodes and H + as the primary charge carrier. Nonaqueous electrolytes are being considered for redox flow batteries to enable electrochemical couples with potential differences substantially exceeding the aqueous stability limit of 1.23 V, and, consequently, increase energy density. Two key considerations in reactor design are power density and Coulombic efficiency. The membrane must possess high ionic conductivity, low electronic conductivity, and low permeability of active species (the various vanadium ions in the aqueous example mentioned above) to simultaneously achieve high area-specific power density and high Coulombic efficiency. In this work, Li + is the primary charge carrier, and the unspecified active species are assumed to be absent from the membrane. Future work could examine the behavior of active molecules in lithiated membranes containing different solvents, with a specific focus on the charge on the active molecule.Many experimental 1-9 and numerical 10-21 works discussing ion diffusion and conductivity in Nafion swollen with water have been published during the past two decades. The dependence of conductivity on water content and temperature is well understood. Furthermore, a number of theoretical 22,23 and experimental works consider Nafion swollen with methanol or water/methanol mixtures in the context of direct methanol fuel cells. 24,25 It has been demonstrated that the diffusion coefficients of water, methanol, and hydronium decrease with increasing methanol concentration. There have been far fewer studies on Nafion containing solvents other than water and methanol. A nota...

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“…1. Schematics depicting the geometry and site labels of the water model [25] and acetonitrile model [26] used in this paper.…”

Section: Introductionmentioning

confidence: 99%

On the efficient and accurate short-ranged simulations of uniform polar molecular liquids

Rodgers

Weeks

2011

Molecular Physics

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We show that spherical truncations of the 1/r interactions in models for water and acetonitrile yield very accurate results in bulk simulations for all site-site pair correlation functions as well as dipole-dipole correlation functions. This good performance in bulk simulations contrasts with the generally poor results found with the use of such truncations in nonuniform molecular systems. We argue that Local Molecular Field (LMF) theory provides a general theoretical framework that gives the necessary corrections to simple truncations in most nonuniform environments and explains the accuracy of spherical truncations in uniform environments by showing that these corrections are very small. LMF theory is derived from the exact Yvon-Born-Green (YBG) hierarchy by making physically-motivated and well-founded approximations. New and technically interesting derivations of both the YBG hierarchy and LMF theory for a variety of site-site molecular models are presented in appendices. The main paper focuses on understanding the accuracy of these spherical truncations in uniform systems both phenomenologically and quantitatively using LMF theory.a Corresponding author.

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New six‐site acetonitrile model for simulations of liquid acetonitrile and its aqueous mixtures

Cited by 134 publications

References 29 publications

Dielectric and Transport Properties of Acetonitrile at Varying Temperatures: a Molecular Dynamics Study

Dielectric and Transport Properties of Acetonitrile at Varying Temperatures: a Molecular Dynamics Study

Molecular Dynamics Modeling of the Conductivity of Lithiated Nafion Containing Nonaqueous Solvents

On the efficient and accurate short-ranged simulations of uniform polar molecular liquids

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