About: Excess Properties of Aqueous Mixtures of Methanol: Simple Models Versus Experiment

Facets (new session)
Description
Metadata
Settings
- owl:sameAs
- Inference Rule:

About: Excess Properties of Aqueous Mixtures of Methanol: Simple Models Versus Experiment Goto Sponge NotDistinct Permalink

An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Molecular simulations on water–methanol mixtures were performed over the entire concentration range using primitive models that descend from realistic molecular models of both compounds. Since the primitive models reproduce, even semi-quantitatively, the structure of the pure compounds, the primary goal was to examine what thermodynamic features they are able to capture. Comparison of simulation data shows that the primitive and realistic models yield, qualitatively, the same behavior and that both fail to produce a minimum of the partial molar volume of methanol at low concentrations. Reasons for this failure along with details on the relation between specific intermolecular interactions and observed phenomena are discussed. Molecular simulations on water–methanol mixtures were performed over the entire concentration range using primitive models that descend from realistic molecular models of both compounds. Since the primitive models reproduce, even semi-quantitatively, the structure of the pure compounds, the primary goal was to examine what thermodynamic features they are able to capture. Comparison of simulation data shows that the primitive and realistic models yield, qualitatively, the same behavior and that both fail to produce a minimum of the partial molar volume of methanol at low concentrations. Reasons for this failure along with details on the relation between specific intermolecular interactions and observed phenomena are discussed. (en) Byly provedeny molekulární simulace směsi voda-metanol za použití primitivních modelů, zkonstruovaných z realistických modelů obou komponent. Analyza simulačních dat ukazuje, že primitivní modely dávají kvalitativně stejné výsledky jako realistické modely. Důvod pro selhání předpovědi minima parciálního molárního objemu je proto nutno hledat v defektech realistických modelů samotných. (cs)
Title	Excess Properties of Aqueous Mixtures of Methanol: Simple Models Versus Experiment Dodatkové veličiny vodných roztoků metanolu: Jednoduché modely versus experiment (cs) Excess Properties of Aqueous Mixtures of Methanol: Simple Models Versus Experiment (en)
skos:prefLabel	Excess Properties of Aqueous Mixtures of Methanol: Simple Models Versus Experiment Dodatkové veličiny vodných roztoků metanolu: Jednoduché modely versus experiment (cs) Excess Properties of Aqueous Mixtures of Methanol: Simple Models Versus Experiment (en)
skos:notation	RIV/67985858:_____/07:00081915!RIV08-AV0-67985858
http://linked.open.../vavai/riv/strany	158;162
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(1ET400720409), P(IAA4072303), Z(AV0Z40720504)
http://linked.open...iv/cisloPeriodika	-
http://linked.open...vai/riv/dodaniDat	2008
http://linked.open...aciTvurceVysledku	Nezbeda, Ivo Vlček, Lukáš
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav chemických procesů AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	421015
http://linked.open...ai/riv/idVysledku	RIV/67985858:_____/07:00081915
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	aqueous mixtures; primitive models; water-alcohol mixtures (en)
http://linked.open.../riv/klicoveSlovo	primitive models water-alcohol mixtures aqueous mixtures
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[F1A81B8C6E91]
http://linked.open...i/riv/nazevZdroje	Journal of Molecular Liquids
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Applicationof advanced simulation methods for studying the structure, physico-chemical properties, and preparationof composites and nanomaterials General eyuations of state of fluids from molecular principles and their application to thermophysical properties of fluid mixtures
http://linked.open...UplatneniVysledku	2007
http://linked.open...v/svazekPeriodika	131-132
http://linked.open...iv/tvurceVysledku	Nezbeda, Ivo Vlček, Lukáš
http://linked.open...n/vavai/riv/zamer	Investigation of multiphase reacting systems for the design of processes important in synthesis and preparation of novel materials, in energy production and in environmental protection
issn	0167-7322
number of pages	5 (xsd:int)

Faceted Search & Find service v1.16.118 as of Jun 21 2024

Alternative Linked Data Documents: ODE Content Formats:

RDF

ODATA

Microdata

About

OpenLink Virtuoso version 07.20.3240 as of Jun 21 2024, on Linux (x86_64-pc-linux-gnu), Single-Server Edition (126 GB total memory, 67 GB memory in use)
Data on this page belongs to its respective rights holders.
Virtuoso Faceted Browser Copyright © 2009-2024 OpenLink Software