Topic
Decane
About: Decane is a research topic. Over the lifetime, 3448 publications have been published within this topic receiving 67838 citations. The topic is also known as: n-decane.
Papers published on a yearly basis
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Papers
TL;DR: In this article, a coarse-grained (CG) model for lipid and surfactant systems is presented, where only a small number of coarse grained atom types interact using a few discrete levels of interaction.
Abstract: This paper describes the parametrization of a new coarse grained (CG) model for lipid and surfactant systems. Reduction of the number of degrees of freedom together with the use of short range potentials makes it computationally very efficient. Compared to atomistic models a gain of 3-4 orders of magnitude can be achieved. Micrometer length scales or millisecond time scales are therefore within reach. To encourage applications, the model is kept very simple. Only a small number of coarse grained atom types are defined, which interact using a few discrete levels of interaction. Despite the computational speed and the simplistic nature of the model, it proves to be both versatile in its applications and accurate in its predictions. We show that densities of liquid alkanes from decane up to eicosane can be reproduced to within 5%, and the mutual solubilities of alkanes in water and water in alkanes can be reproduced within 0.5 kT of the experimental values. The CG model for dipalmitoylphosphatidylcholine (DPPC) is shown to aggregate spontaneously into a bilayer. Structural properties such as the area per headgroup and the phosphate-phosphate distance match the experimentally measured quantities closely. The same is true for elastic properties such as the bending modulus and the area compressibility, and dynamic properties such as the lipid lateral diffusion coefficient and the water permeation rate. The distribution of the individual lipid components along the bilayer normal is very similar to distributions obtained from atomistic simulations. Phospholipids with different headgroup (ethanolamine) or different tail lengths (lauroyl, stearoyl) or unsaturated tails (oleoyl) can also be modeled with the CG force field. The experimental area per headgroup can be reproduced for most lipids within 0.02 nm(2). Finally, the CG model is applied to nonbilayer phases. Dodecylphosphocholine (DPC) aggregates into small micelles that are structurally very similar to ones modeled atomistically, and DOPE forms an inverted hexagonal phase with structural parameters in agreement with experimental data.
2,353 citations
794 citations
TL;DR: In this paper, the coefficients of these short forms for the equations of state have been fitted for the fluids acetone, carbon monoxide, carbonyl sulfide, decane, hydrogen sulfide and fluoromethane.
Abstract: In a preceding project, functional forms for “short” Helmholtz energy equations of state for typical nonpolar and weakly polar fluids and for typical polar fluids were developed using simultaneous optimization. In this work, the coefficients of these short forms for the equations of state have been fitted for the fluids acetone, carbon monoxide, carbonyl sulfide, decane, hydrogen sulfide, 2-methylbutane (isopentane), 2,2-dimethylpropane (neopentane), 2-methylpentane (isohexane), krypton, nitrous oxide, nonane, sulfur dioxide, toluene, xenon, hexafluoroethane (R-116), 1,1-dichloro-1-fluoroethane (R-141b), 1-chloro-1,1-difluoroethane (R-142b), octafluoropropane (R-218), 1,1,1,3,3-pentafluoropropane (R-245fa), and fluoromethane (R-41). The 12 coefficients of the equations of state were fitted to substance specific data sets. The results show that simultaneously optimized functional forms can be applied to other fluids out of the same class of fluids for which they were optimized without significant loss of a...
734 citations
TL;DR: In this article, Monte Carlo simulations of the phase diagrams of straight-chain alkanes with unbranched carbon chains as long as C48 up to the vicinity of the liquid-vapour critical points are presented.
Abstract: ALTHOUGH the liquid–gas phase equilibria of simple fluids have been studied extensively since the seminal work of van der Waals, the properties of fluids with more complex molecular structures, such as polymers, present a less tractable problem both theoretically and experimentally. The phase behaviour of hydrocarbons is of particular importance for the petrochemical industry. But despite significant experimental and theoretical efforts, the phase diagrams of the straight-chain alkanes longer than decane (C10) are known only partially, and even qualitative aspects such as the chain-length dependence of the critical properties are poorly understood. Until recently it was considered impossible to estimate the critical properties of such complex fluids using computer simulations. Here we report Monte Carlo simulations of the phase diagrams of alkanes with unbranched carbon chains as long as C48, up to the vicinity of the liquid–vapour critical points. Our calculations show that, in contrast to the traditional view, the critical density of the long-chain alkanes decreases rather than increases with carbon number. This work indicates that simulations can be used as an 'engineering tool' to estimate properties that are not readily accessible experimentally.
483 citations
TL;DR: In this article, the emergent drop image was captured and sent to the video recording system, where the authors measured interfacial tension using a numerical method based on a fourth degree spline interpolation of the drop profile.
Abstract: Interfacial tension was measured for hexane + water, heptane + water, octane + water, nonane + water, decane + water, undecane + water, and dodecane + water, using the emergent drop experimental technique with a numerical method based on a fourth degree spline interpolation of the drop profile. The experimental equipment used to generate the drop consists of a cell with a stainless steel body and two Pyrex windows. The inner cell was previously filled with water. A surgical needle (at the bottom of the cell) was used to introduce the organic phase into the cell (forming the emergent drop). Water was used to keep the temperature constant inside the cell (between 10 °C and 60 °C). The cell was illuminated from the back using a fiber optic lamp and a diffuser. A video camera (with a 60 mm microlens and an extension ring) was located at the front window. The emergent drop image was captured and sent to the video recording system. The cell and the optical components were placed on an optical table with vibrati...
481 citations
Related Topics (5)
Performance Metrics
| Year | Papers |
|---|---|
| 2025 | 26 |
| 2024 | 54 |
| 2023 | 83 |
| 2022 | 153 |
| 2021 | 68 |
| 2020 | 81 |