Highlights with ‘oil & gas’

COSMO-RS: Fast sigma profile estimations and new UNIFAC implementation

Fast estimation of sigma profiles for high-throughput screening Thermodynamic properties of liquids and solutions can now be very quickly predicted, through fast approximations of sigma profiles through SMILES strings or xyz coordinates. These new fast...

Reparameterization of COSMO-RS for ionic liquids

New and improved COSMO-RS parameters for CO2 solubility in ionic liquids In a recent Green Energy & Environment publication Lei and coworkers present a reparametrization of COSMO-RS parameters for ionic liquids within the ADF framework....

Developers Tomáš Trnka (ReaxFF) and Nick Austin (COSMO-RS) join SCM

The SCM team is very pleased to welcome Dr. Tomáš Trnka and Dr. Nick Austin per 1 September 2017, as Horizon 2020 SME innovation associates. Tomáš is finalizing his PhD in biomolecular chemistry with Prof....

Promoters in Fischer-Tropsch catalysis

The Fischer-Tropsch reaction aims at synthesizing lower olefins (C2-C4 alkenes) from synthesis gas (CO + H2). In this reaction, typically large amounts of methane are formed as an unwanted side product. In a combined experimental and theoretical study, computational...

Hydrogen embrittlement of steels: a ReaxFF study

Hydrogen embrittlement substantially decreases the mechanical strength of metallic systems, such as carbon steels, often leading to catastrophic failures in these materials. This is a particular problem for materials exposed to hydrogen, in particular the...

Surface activation of MAO

In a recent study, the interaction of various methylaluminoxane (MAO) models on the (110) MgCl2 surface were studied with dispersion corrected DFT (revPBE-D3) in ADF. MAO activates the metallocene catalyst, but the structure(s) of MAO are...

H2 production by PAH gasification

The gasification of polycyclic aromatic hydrocarbons (PAHs) in supercritical water has been studied with a DFT and ReaxFF. Supercritical water decreases the barrier for the rate-determining ring opening of PAHs by over 550 kJ/mol, thereby accelerating...

Zeolite-catalyzed hydrolysis: DFT/DFTB calculations

The catalytic hydrolysis of propylene oxide in ZSM-5 was investigated using multi-layered ADF/DFTB calculations with QUILD. Using dispersion-corrected DFT (BP86-D3) at the high level and third-order DFTB (DFTB3) at the low level,  both monopropylene glycol and dipropylene...

Insights into the components of MAO mixtures

Methylaluminoxane (MAO) is one of the most commonly utilized co-catalysts in the single-site production of polyolefins catalyzed by metallocenes. However, its exact structure has eluded experimental characterization because of the dynamic equilibrium between various species...

Gas Solubility in Ionic Liquids

In a recent Chemical Reviews paper researchers from the Beijing University of Chemical Technology have reviewed various models for predicting solubility of gases in ionic liquids (ILs), with a focus on CO2. The predictions of...