Ab initio molecular dynamics study of liquid methanol

Handgraaf, Jan‐Willem; Erp, Titus S. van; Meijer, Evert Jan

doi:10.1016/s0009-2614(02)01779-7

Cited by 85 publications

(52 citation statements)

References 34 publications

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“…The RDFs of methanol have been determined experimentally [8][9][10][11] and have been computed by means of full ab initio MD, 5,[12][13][14][15] mixed empirical and ab initio interactions 16,17 and force-fields. [18][19][20][21][22][23][24][25][26] Often, the first intermolecular peak in the RDF of methanol as well of water is overestimated compared to experiment.…”

Section: 67mentioning

confidence: 99%

Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids: Application to methanol

Houteghem

Verstraelen

Ghysels

et al. 2012

The Journal of Chemical Physics

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An efficient protocol is presented to compensate for the basis set superposition error (BSSE) in DFT molecular dynamics (MD) simulations using localized Gaussian basis sets. We propose a classical correction term that can be added a posteriori to account for BSSE. It is tested to what extension this term will improve radial distribution functions (RDFs). The proposed term is pairwise between certain atoms in different molecules and was calibrated by fitting reference BSSE data points computed with the counterpoise method. It is verified that the proposed exponential decaying functional form of the model is valid. This work focuses on hydrogen-bonded liquids, i.e. methanol, and more specific on the intermolecular hydrogen bond, but in principle the method is generally applicable on any type of interaction where BSSE is significant. We evaluated the relative importance of the Grimme-dispersion versus BSSE and found that they are of the same order of magnitude, but with an opposite sign.

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Section: 67mentioning

confidence: 99%

Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids: Application to methanol

Houteghem

Verstraelen

Ghysels

et al. 2012

The Journal of Chemical Physics

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“…Nevertheless, these methods significantly contributed to the interpretation of the spectroscopic measurements and to the understanding the mechanism of the cooperativity of the hydrogen bonding. [21][22][23][24] The classia) Email: janecek_jiri@centrum.cz b) Email: patrice.paricaud@ensta-paristech.fr cal atomistic simulations can treat much larger systems (compared to quantum methods) and thus they represent important tool to study the internal structure of associating systems. Several recent as well as classical studies were aimed to analyze the size and topology of associated species.…”

Section: Introductionmentioning

confidence: 99%

Size distribution of associated clusters in liquid alcohols: Interpretation of simulation results in the frame of SAFT approach

Janeček

Paricaud

2013

The Journal of Chemical Physics

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The size distribution and topology of associated clusters for primary alcohols is studied using molecular dynamics simulations. Liquid ethanol, propanol, butanol, hexanol, and octanol are simulated at pressure P = 1 bar and temperatures T = 300 K, T = 350 K, and T = 400 K. The fractions of molecules with different sets of hydrogen bonded partners, the size of associated cluster and the site-site distribution functions between atoms participating on hydrogen bonding are extracted from simulated trajectories. For all alcohols longer than ethanol, the length of the alkyl chain has only a marginal effect on the association. Consequently, related properties like coordination numbers of hydroxyl group, size distribution of associates, or fractions of differently coordinated alcohol molecules are independent on the molecular size. Although we employed a force-field without involved polarizability, we observe a positive cooperativity of hydrogen bonding simply as a consequence of steric and electrostatic interactions. The size and topology of associates is analyzed within the frame of 3B model of statistical association fluid theory. Although this approach enables good thermodynamic description of systems containing associating compounds, several insufficiencies appear in the description at molecular level. © 2013 AIP Publishing LLC.[http://dx.doi.org/10.1063/1.4827107]

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“…DFT has been applied to a number of molecular liquids under ambient conditions in which hydrogen bonding plays an important role: water, 35) hydrogen fluoride, 36,37) ammonia, [38][39][40] methanol, [41][42][43][44] and formamide. 45) Review articles are also available for these applications.…”

Section: Introductionmentioning

confidence: 99%

Ab InitioMolecular-Dynamics Simulation of Concentrated Phosphoric Acid

Tsuchida

2006

J. Phys. Soc. Jpn.

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We have investigated the properties of 100% phosphoric acid (H 3 PO 4 ) in the liquid state by the combination of gradient-corrected density-functional theory and norm-conserving pseudopotentials. Various structural properties as well as the vibrational density of states have been calculated through molecular-dynamics simulations under the Born-Oppenheimer approximation. Proton transfer is found to occur frequently between adjacent PO 4 groups along the OH···O hydrogen bonds, which makes the single and double bonds indistinguishable.

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Ab initio molecular dynamics study of liquid methanol

Cited by 85 publications

References 34 publications

Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids: Application to methanol

Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids: Application to methanol

Size distribution of associated clusters in liquid alcohols: Interpretation of simulation results in the frame of SAFT approach

Ab InitioMolecular-Dynamics Simulation of Concentrated Phosphoric Acid

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