A novel Omega-driven dynamic PANS model

Wang, Chaoyue; Wang, Fujun; Wang, Ben-hong; Tang, Yuan; Zhao, Hao-ru

doi:10.1007/s42241-020-0052-y

Cited by 7 publications

(3 citation statements)

References 29 publications

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“…Here we use ABCG2 charges, a modified version of AM1BCC specifically designed and tested to reproduce condensed-phase properties of organic molecules in combination with the GAFF2 force field . The charges were generated using the online server of the Wang group . These charges are used in all cases here, and as opposed to the other force field parameters, no attempt is made to optimize them.…”

Section: Methodsmentioning

confidence: 99%

Finite-Temperature Mechanical Properties of Organic Molecular Crystals from Classical Molecular Simulation

Brunsteiner

Nilsson-Lil

Morgan

et al. 2023

Crystal Growth & Design

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The mechanical properties of crystalline materials can have an impact on different aspects of solid dosage form design and manufacturing. Experimental determination of these quantities is known to pose difficulties and can be time-consuming. Instead, first-principles predictions of such materials have the potential for accelerating drug formulation development. We calculated elastic constants and several derived mechanical properties for the crystalline phase of a set of 18 small organic molecules with available experimental data, using molecular dynamics simulations based on the widely used GAFF2 force field. Attempts to further improve the accuracy of the predicted mechanical properties were made by fitting the force field parameters to the energies and forces determined by DFT calculations. We determine that DFT-based optimization of the force field parameters were unable to improve the accuracy of the mechanical property predictions over the currently established GAFF2 force field, which already provides reasonably accurate results with mean unsigned errors of individual elastic constants of around 2−3 GPa, or lower, in the majority of cases. Also, the elastic anisotropy is correctly predicted, at least qualitatively. The method used here can be a simple and fast means for the approximate determination of mechanical properties of a crystalline drug powder�material properties that can be used to guide decisions during formulation development.

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Section: Methodsmentioning

confidence: 99%

Finite-Temperature Mechanical Properties of Organic Molecular Crystals from Classical Molecular Simulation

Brunsteiner

Nilsson-Lil

Morgan

et al. 2023

Crystal Growth & Design

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“…In a simulation of the flow around a Clark-Y hydrofoil, their modified model can accurately predict the cavity evolution, vortex shedding frequency, and lift force fluctuation. More recently, Wang et al (2020) proposed a novel Omegadriven dynamic model, where control parameter f k is automatically adjusted by the rigid vorticity ratio, and the results on three typical flows demonstrated that their model can improve the prediction accuracy.…”

Section: Introductionmentioning

confidence: 99%

A PANS Method Based on Rotation-Corrected Energy Spectrum for Efficient Simulation of Rotating Flow

2022

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A partially averaged Navier–Stokes method with a new expression of fk based on the rotation-corrected energy spectrum is proposed. It is coupled with the shear-stress transport turbulence model to simulate two typical rotating flows: rotating channel flow and flow in a centrifugal pump impeller. The results of two traditional energy spectrum-based fk expressions (ES1 and ES2) and DNS/experimental results are used for comparison. The results show that the fk distribution predicted based on the rotation-corrected energy spectrum is more reasonable. In the region with enhanced turbulence, more turbulence scales exist, such as the pressure side in the rotating channel flow, where the fk value is low and more turbulence scales are resolved. While in the region with suppressed turbulence, fewer turbulence scales exist, such as the suction side, where the fk value is relatively high. The model with a new fk expression can produce better results since it can give a more reasonable fk distribution. At the same time, the new model is more efficient since it shows better calculation performance with the same mesh scale and low cost with comparable calculation performance.

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“…The curvature of the streamlines is not considered in the traditional eddy viscosity model [16][17] , so it is necessary to consider the curvature effect in the application of this model. In some studies [18][19] , the influence of the rotation and the streamline curvature were considered by adding generating terms in the SST turbulent kinetic energy transport equation to be coupled with the SSTt Re   transition model. However, the empirical relation in the model is still based on the experimental data of the flow along a plate [10] , with many limitations when it is applied to complex structures.…”

Section: Introduction mentioning

confidence: 99%

Improvement of the SST γ-Reθt transition model for flows along a curved hydrofoil

Wang

et al. 2021

J Hydrodyn

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A novel Omega-driven dynamic PANS model

Cited by 7 publications

References 29 publications

Finite-Temperature Mechanical Properties of Organic Molecular Crystals from Classical Molecular Simulation

Finite-Temperature Mechanical Properties of Organic Molecular Crystals from Classical Molecular Simulation

A PANS Method Based on Rotation-Corrected Energy Spectrum for Efficient Simulation of Rotating Flow

Improvement of the SST γ-Reθt transition model for flows along a curved hydrofoil

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