Microstructure of neat alcohols: A molecular dynamics study

Zoranić, Larisa; Sokolić, Franjo; Perera, Aurélien

doi:10.1063/1.2753482

Cited by 95 publications

(133 citation statements)

References 39 publications

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“…The position k P of the pre-peak indicates the average domain size d through the Fourier relation k P d ≈ 2π, which is why it is system dependent. The main LJ peak is not very apparent, as compared to methanol [52] and ethanol [53], but this is probably due to the model design. Merging the neutral sites help get more pronounced main peaks.…”

Section: Alcoholsmentioning

confidence: 95%

Charge ordering and scattering pre-peaks in ionic liquids and alcohols

Perera

2017

Phys. Chem. Chem. Phys.

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To cite this version:Aurélien Perera. Charge ordering and scattering pre-peaks in ionic liquids and alcohols. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19 (2) AbstractThe structural properties of ionic liquids and alcohols are viewed under the charge ordering process as a common basis to explain the peculiarity of their radiation scattering properties, namely the existence, or absence, of a scattering pre-peak. Through the analysis of models, it is shown that the presence, or absence, of a radiation scattering pre-peak is principally related to the symmetry breaking, or not, of the global charge order, induced by the peculiarities of the molecular shapes. This symmetry breaking is achieved, in practice, by the emergence of specific types of clusters, which manifest how global charge order has changed into a local form. The various atomatom correlations witness the symmetry breaking induced by this re organization, and this is manifested into a pre-peak in the structure factor. This approach explains why associated liquids such as water do not show a scattering pre-peak. It also explains under which conditions core-soft models can mimic associating liquids.

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Section: Alcoholsmentioning

confidence: 95%

Charge ordering and scattering pre-peaks in ionic liquids and alcohols

Perera

2017

Phys. Chem. Chem. Phys.

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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. 12,13,[15][16][17][23][24][25][27][28][29][30] The search for plausible explanations of this quasi systematic overestimation forms the onset of a long debate, but until now it is not yet unraveled and what suits for one particular case does not suit for another case.…”

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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“…However the mechanism of the diffuse band formation and its structure are still the unsolved problems. e importance of the problems connected with the alcohol clustering and structure and, in particular, with the mechanisms of the diffuse absorption band formation is re�ected in the great number of experimental [1][2][3][4][5][6][7][8][9], theoretical [10][11][12][13][14], and combined works [15][16][17][18][19] published in the recent years.…”

Section: Introductionmentioning

confidence: 99%

Infrared Absorption Spectra of Monohydric Alcohols

Doroshenko

Pogorelov

Šablinskas

2013

Dataset Papers in Chemistry

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FTIR spectra of homologous series of monohydric alcohols which belong to the class of partly ordered liquids were registered. e molecules of monohydric alcohols containing hydroxyl group are able to form hydrogen-bonded clusters in the condensed phase. e existence of clusters is clearly observed from the position and the contour of the stretch OH band in the vibrational spectra of liquid alcohols. In this work, the experimentally registered FTIR spectra of liquid n-alcohols from methanol to decanol are presented as well as the same spectra of methanol, ethanol, propanol, butanol, pentanol, and hexanol in gas phase.

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Microstructure of neat alcohols: A molecular dynamics study

Cited by 95 publications

References 39 publications

Charge ordering and scattering pre-peaks in ionic liquids and alcohols

Charge ordering and scattering pre-peaks in ionic liquids and alcohols

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

Infrared Absorption Spectra of Monohydric Alcohols

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