2006
DOI: 10.1080/01496390500446129
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Molecular Modeling of Thiophene in the Vapor–Liquid Equilibrium

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Cited by 15 publications
(18 citation statements)
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“…3. The averages corresponding to bulk densities of water and thiophene at the water/air and water/thiophene interfaces are 1.004 and 1.048 (g/cm 3 ), in agreement with the experimental values of 0.997 and 1.052 (g/cm 3 ), 50 respectively. The oxygen and hydrogen atoms of water have almost identical profiles at both interfaces with air and thiophene.…”
Section: A Local Density Profilessupporting
confidence: 86%
See 1 more Smart Citation
“…3. The averages corresponding to bulk densities of water and thiophene at the water/air and water/thiophene interfaces are 1.004 and 1.048 (g/cm 3 ), in agreement with the experimental values of 0.997 and 1.052 (g/cm 3 ), 50 respectively. The oxygen and hydrogen atoms of water have almost identical profiles at both interfaces with air and thiophene.…”
Section: A Local Density Profilessupporting
confidence: 86%
“…Analysis of the present simulations also demonstrates the presence of strong density oscillations in the thiophene near the aluminium surface while this phenomenon is not observed at the thiophene/air interface. The density of thiophene varies from 1.17 g/cm 3 at z = −5 Å to 0.904 g/cm 3 at z = 10 Å with the average value in this region of 1.051 g/cm 3 , comparing well with the experimental value of 1.052 g/cm 3 at 303 K. 50 Around z = 0, the density of thiophene is roughly flat as expected for a liquid/air interface despite the pressure of the aluminium wall. This allows us to consider that the constraint to get the slab geometry has no prejudicial influence on the thiophene/air interface.…”
Section: A Local Density Profilessupporting
confidence: 79%
“…MD simulations allow the study of systems under phase equilibrium and specifically can be applied to examine the contributions due to intramolecular and intermolecular interactions to the thermophysical properties directly at the equilibrium interface and also at their corresponding bulk phases [10][11][12][13][14]. The simulation of the coexisting VLE uses pair-effective intermolecular potentials that are capable of reproducing their thermophysical properties [7,15,16] and transport properties for simple fluids [17][18][19].…”
Section: Methodsmentioning
confidence: 99%
“…We use the MD methodology to simulate the vacuumliquid equilibrium ͑VLE͒ of water at 298.15 K. This methodology has been employed in previous works to study the bulk and interfacial properties of systems in vapor-liquid equilibrium, including polar, [17][18][19] nonpolar, 20 and their mixtures. [21][22][23] We integrate the equations of motion using the Gear fourth-order predictor-corrector algorithm with a time step of 1 fs, and control the temperature using the Gaussian isokinetic thermostat 24,25 and the Evans-Murad quaternion formalism.…”
Section: ͑6͒mentioning
confidence: 99%