預測石油餾分熱物理性質

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發佈日期 2018-08-16


預測石油餾分熱物理性質

線上網路研討會
時間:
2018/8/29 01:00AM-02:00AM
2018/8/29 22:00~23:00
2018/8/30 14:00~15:00

Dr. Marianna Yiannourakou使用三個重質石油餾分實例,展示了熱物理性質計算的分子模擬的可靠性和預測能力。

 •環狀和多環分子的VLE特性:

 最近的進展使用了TraPPE-UA [2]力場的擴展[1],考慮到分子在循環和側鏈中是完全柔性的,通過VLE計算提供了一組33種化合物,包括528個碳原子,包括環烷烴,芳烴,環烷烴和噻吩類化合物。

 •理想熱容量和焓與溫度的相關性:

 提出了新的相關性,只有三個獨立的參數,可以從半經驗水平的分子量子化學模擬評估。在給定的化學族中,它們與碳數或其他結構參數很好地相關,為工程師提供了可靠的預測方法。

 •原油的成分模擬:

 STO密度或平均分子量等平均性質如何與芳香性或C1-C36分佈等組成細節相關的可靠建模。

 

[1] https://doi.org/10.1016/j.fluid.2018.07.001

[2] http://chemsiepmann.oit.umn.edu/siepmann/trappe/index.html




 

Webinar: Predicting Petroleum Fraction Thermophysical Properties

Webinar: Predicting Petroleum Fraction Thermophysical Properties - Advances in Molecular Simulation 

 

REGISTER NOW


Using three examples of heavy petroleum fractions, Senior Scientist, Dr. Marianna Yiannourakou, demonstrates the reliability and predictive power of molecular simulations for thermophysical property calculations:
 
• VLE properties of cyclic and polycyclic molecules
• Correlations for ideal heat capacity and enthalpy with temperature
• Compositional modeling of crude oils

Marianna will demonstrate how newly extended forcefields and correlation models can accelerate workflows, saving time and increasing productivity.

Tue, August 28th: 
10 am PDT / 11 am MST / 12 pm CDT /1 pm EST USA / 7 pm Europe (CEST)

Wed, August 29th:
7 am Pacific / 4 pm Europe (CEST)

Thu, August 30th:
8 am Europe (CEST) / 11:30 am India (IST) / 2 pm China (CST) / 3 pm Japan (JST)
 

 

 

Webinar Host

 

Dr. Marianna Yiannourakou 

Dr. Yiannourakou is a senior research scientist and developer at Materials Design. Her focus is on property prediction of fluids (soft matter in general) using classical molecular simulations.

 

 

 

 

The MedeA Atomistic Modeling and Simulation Environment
 

MedeA is the leading software environment for atomistic materials modeling, used by thousands of customers at more than 500 institutions worldwide. Scientists and engineers in industry and research institutions rely on MedeA to simulate materials properties and understand diverse phenomena. MedeA enables users to create better products through the accurate simulation of materials properties.

MedeA integrates world-leading structural databases (totaling over 980,000 entries), electronic structure programs (VASP
GaussianMOPAC), molecular dynamics (LAMMPS), and Monte Carlo methods (GIBBS) with a host of powerful building, editing, and analysis tools in a unified environment allowing the creation of efficient workflows. Its innovative high-throughput (HT) capabilities enable the exploitation of computational resources.

 

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