Molecular dynamic simulation of sub- and supercritical water with new interaction potential

Петренко, В. Е.; Антипова, М. Л.; Ved, O. V.; Borovkov, A. V.

doi:10.1007/s11224-007-9165-y

Cited by 9 publications

(3 citation statements)

References 24 publications

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“…For example, changes in the dielectric constant of water from ambient to SC conditions make it an excellent solvent for many organic compounds. [3][4][5] Several experimental [6][7][8][9][10][11] and computer simulation (using different molecular models for water) [12][13][14][15][16][17][18][19][20] studies on the structural properties of supercritical water have shown that the hydrogen bonds are still present even at elevated temperatures. With increasing temperature or decreasing density the tetrahedral ordering of the water molecules present under ambient conditions is broken and a substantial amount of hydrogen bonds between water molecules are disrupted.…”

Section: Introductionmentioning

confidence: 99%

Hydrogen bond interactions between acetone and supercritical water

Fonseca

Coutinho

Canuto

2010

Phys. Chem. Chem. Phys.

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Hydrogen bond interactions between acetone and supercritical water are investigated using a combined and sequential Monte Carlo/quantum mechanics (S-MC/QM) approach. Simulation results show a dominant presence of configurations with one hydrogen bond for different supercritical states, indicating that this specific interaction plays an important role on the solvation properties of acetone in supercritical water. Using QM MP2/aug-cc-pVDZ the calculated average interaction energy reveals that the hydrogen-bonded acetone-water complex is energetically more stable under supercritical conditions than ambient conditions and its stability is little affected by variations of temperature and/or pressure. All average results reported here are statistically converged.

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Section: Introductionmentioning

confidence: 99%

Hydrogen bond interactions between acetone and supercritical water

Fonseca

Coutinho

Canuto

2010

Phys. Chem. Chem. Phys.

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“…Being interested in various subjects he invited to the conferences specialists working in different fields, and reports and numerous discussions with participants stimulated new themes in his investigations. So, it is quite natural that the most part of papers in this issue devoted both organic crystal chemistry [107][108][109] and structural investigations of other objects [102,[110][111][112] are presented by regular participants of these conferences.…”

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confidence: 99%

Petr Markovich Zorky. Scientific life

Grineva

2007

Struct Chem

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“…Petrenko et al [224] reported on molecular dynamic simulation of water under sub-and supercritical conditions. Sub-and supercritical water are unique phases [225].…”

Section: Issuementioning

confidence: 99%

Interplay of thermochemistry and Structural Chemistry, the journal (volume 18, 2007) and the discipline

Ponikvar

Liebman

2008

Struct Chem

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In this study, we relate the contents of the journal Structural Chemistry for the calendar year 2007 and thermochemistry. The year's articles were briefly summarized and a thermochemical comment written to supplement them. Frequently questions were asked and future research was suggested.Keywords Structural Chemistry Á Thermochemistry Á Thermodynamics Á Enthalpy of formation Á Enthalpy of phase change Á Enthalpy of reaction As practiced disciplines, structural chemistry and thermochemistry are very often unrelated. In this study, these disciplines are linked as relations are explicitly made using the contents of the journal Structural Chemistry (Vol. 18) for the calendar year 2007 as a scaffold for our analysis, for our selected articles in the discipline of structural chemistry. These studies have been reviewed by us, where we give them a thermochemical flavor. While this commentary is most generally written in terms of brief summaries of literature papers involving enthalpies of formation and/or reaction, not uncommonly we raise questions and even suggest possible future research. We are not, however, going to give a thermochemical slant on book reviews, honorary dedications, and obituaries although these works will be cited in our text.As such, this article is a sequel to our earlier related reviews of Structural Chemistry for the calendar years 2000 through 2004 [1-5]. Reviews for 2005 and 2006 are currently being prepared. Issue 1In the first article in the first issue of Structural Chemistry for 2007, Hargittai [6] asserted that while research is currently usually carried out in big groups, the most important ideas, observations and discoveries still belong to individuals who have to bring down dogmas or open entirely new areas in science. This may bring solace to the thermochemical community in which research groups are generally small, and the number of new practitioners sadly few.In the past decade, the crystal engineering of multidimensional arrays and networks containing metal ions has achieved considerable progress because of the increased interest in the potential utility of these compounds as zeolite-like materials [7-11], catalysts [12], or magnetic materials [13][14][15]. The thermochemistry of these species is complicated by their inherent complexity: however, estimation approaches of their key thermochemical quantities are increasingly reliable [16]. In the second article of this issue, by Wang et al. [17], the versatility of malonate dianion as a ligand for the construction of extended networks with different topologies dependent on the coordination geometry of the metal ion was discussed. The synthesis and structure of a novel malonate-bridged copper(II) compound in which copper(II) ions have two different coordination environments in a novel three-dimensional (3D) network was described. Metal malonates have been studied from a

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Molecular dynamic simulation of sub- and supercritical water with new interaction potential

Cited by 9 publications

References 24 publications

Hydrogen bond interactions between acetone and supercritical water

Hydrogen bond interactions between acetone and supercritical water

Petr Markovich Zorky. Scientific life

Interplay of thermochemistry and Structural Chemistry, the journal (volume 18, 2007) and the discipline

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