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Molecular theory of gases and liquids
01 Jan 1954-
TL;DR: Molecular theory of gases and liquids as mentioned in this paper, molecular theory of gas and liquids, Molecular theory of liquid and gas, molecular theories of gases, and liquid theory of liquids, مرکز
Abstract: Molecular theory of gases and liquids , Molecular theory of gases and liquids , مرکز فناوری اطلاعات و اطلاع رسانی کشاورزی
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TL;DR: GOLD (Genetic Optimisation for Ligand Docking) is an automated ligand docking program that uses a genetic algorithm to explore the full range of ligand conformational flexibility with partial flexibility of the protein, and satisfies the fundamental requirement that the ligand must displace loosely bound water on binding.
5,882 citations
TL;DR: In this article, the basic relationships are discussed in the context of vertical transfer in the lower atmosphere, and the required corrections to the measured flux are derived, where the correction to measurements of water vapour flux will often be only a few per cent but will sometimes exceed 10 percent.
Abstract: When the atmospheric turbulent flux of a minor constituent such as CO2 (or of water vapour as a special case) is measured by either the eddy covariance or the mean gradient technique, account may need to be taken of variations of the constituent's density due to the presence of a flux of heat and/or water vapour. In this paper the basic relationships are discussed in the context of vertical transfer in the lower atmosphere, and the required corrections to the measured flux are derived.
If the measurement involves sensing of the fluctuations or mean gradient of the constituent's mixing ratio relative to the dry air component, then no correction is required; while with sensing of the constituent's specific mass content relative to the total moist air, a correction arising from the water vapour flux only is required. Correspondingly, if in mean gradient measurements the constituent's density is measured in air from different heights which has been pre-dried and brought to a common temperature, then again no correction is required; while if the original (moist) air itself is brought to a common temperature, then only a correction arising from the water vapour flux is required.
If the constituent's density fluctuations or mean gradients are measured directly in the air in situ, then corrections arising from both heat and water vapour fluxes are required.
These corrections will often be very important. That due to the heat flux is about five times as great as that due to an equal latent heat (water vapour) flux. In CO2 flux measurements the magnitude of the correction will commonly exceed that of the flux itself. The correction to measurements of water vapour flux will often be only a few per cent but will sometimes exceed 10 per cent.
4,174 citations
3,522 citations
TL;DR: In this article, Spark shadow pictures and measurements of density fluctuations suggest that turbulent mixing and entrainment is a process of entanglement on the scale of the large structures; some statistical properties of the latter are used to obtain an estimate of entrainedment rates, and large changes of the density ratio across the mixing layer were found to have a relatively small effect on the spreading angle.
Abstract: Plane turbulent mixing between two streams of different gases (especially nitrogen and helium) was studied in a novel apparatus Spark shadow pictures showed that, for all ratios of densities in the two streams, the mixing layer is dominated by large coherent structures High-speed movies showed that these convect at nearly constant speed, and increase their size and spacing discontinuously by amalgamation with neighbouring ones The pictures and measurements of density fluctuations suggest that turbulent mixing and entrainment is a process of entanglement on the scale of the large structures; some statistical properties of the latter are used to obtain an estimate of entrainment rates Large changes of the density ratio across the mixing layer were found to have a relatively small effect on the spreading angle; it is concluded that the strong effects, which are observed when one stream is supersonic, are due to compressibility effects, not density effects, as has been generally supposed
3,339 citations
TL;DR: In this article, a molecular dynamics computer simulation method for calculating equilibrium constants for the formation of physical clusters of molecules is presented, which is based on Hill's formal theory of physical clustering.
Abstract: We present a molecular dynamics computer simulation method for calculating equilibrium constants for the formation of physical clusters of molecules. The method is based on Hill’s formal theory of physical clusters. In the method, a molecular dynamics calculation is used to calculate the average potential energy of a cluster of molecules as a function of temperature, and the equilibrium constants are calculated from the integral of the energy with respect to reciprocal temperature. The method is illustrated by calculations of the equilibrium constants for the formation of clusters of two to five water molecules that interact with each other by an intermolecular potential devised by Watts. The method is compared with other procedures for calculating the thermodynamic properties of clusters.
3,263 citations