Concepedia

Molecular simulation and optimization of extractive distillation for separation of dimethyl carbonate and methanol

Yuanyuan Shen, Zihao Su, Qing Zhao, Rongli Shan, Zhaoyou Zhu, Peizhe Cui, Yinglong Wang

Process Safety and Environmental Protection · 2021 · 35 citations · 43 references

Concepts

EngineeringChemical EngineeringChemistryComputational ChemistrySeparation ProcessesSeparation ScienceAdsorptive SeparationsChromatographyDistillationDistillation DesignSolvent ExtractionDistillation Column DesignExtractive DistillationMass Transfer In DistillationMolecular Simulation AlgorithmsMolecular Simulation AnalysisSeparation Process ModelingSolvent System Design

References

43

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations

Natural Sciences, Chemistry, Physics +13

VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations

Natural Sciences, Biophysics, Physics +12

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu, Feiwu Chen · Journal of Computational Chemistry · 2011 · 43K citations

Natural Sciences, Chemistry, Visualization +15

GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

M Abraham, Teemu J. Murtola, Roland Schulz et al. · SoftwareX · 2015 · 26.8K citations · Full text

Computing, Computer Science, High-performance Computing +11

Canonical sampling through velocity rescaling

Giovanni Bussi, Davide Donadio, Michele Parrinello · The Journal of Chemical Physics · 2007 · 18.4K citations · Full text

Natural Sciences, Chemistry, Physics +17