Multi-component analysis, molecular model construction, and thermodynamics performance prediction on various rejuvenators of aged bitumen

The molecular dynamics (MD) simulation method is proved as an efficient tool to explore the intermolecular interaction between rejuvenators and aged bitumen, but the simple “singlemolecule” model of rejuvenator would bring the inaccuracy to simulation outputs due to a huge difference with its realistic multi-component chrematistic. This study...

Chemical characterizations and molecular dynamics simulations on different rejuvenators for aged bitumen recycling

Molecular dynamics (MD) simulation is an advanced tool to explore the interaction mechanism between aged bitumen and rejuvenators at the nanoscale. However, the general MD molecular structures of rejuvenators led to the lower quantify and inaccuracy of the simulation outputs. This study aims at developing more realistic molecular models to...

Lipase-Catalysed Enzymatic Kinetic Resolution of Aromatic Morita-Baylis-Hillman Derivatives by Hydrolysis and Transesterification

Acylated Morita-Baylis-Hillman (MBH) adducts were synthesised and subjected to enzymatic kinetic resolution (EKR) by hydrolysis employing various lipase enzymes: from P. fluorescens, P. cepacia (PCL), C. antarctica A (CAL−A), C. antarctica B (CAL−B) and Novozyme 435. In a number of instances enantiopure Morita-Baylis-Hillman acetates or...

Chemo-physical characterization and molecular dynamics simulation of long-term aging behaviors of bitumen

To further explore the long-term aging behaviors of bitumen from the multiscale perspectives, the experimental characterization and molecular dynamics (MD) simulation methods were performed. Series of chemical properties for the virgin and various aged bitumen were evaluated using the TCL-FID, ATR-FTIR, Elemental analysis and GPC tests. The...

Influence of Nanoscale Intimacy and Zeolite Micropore Size on the Performance of Bifunctional Catalysts for n-Heptane Hydroisomerization

In this study, Pt nanoparticles on zeolite/γ-Al2O3 composites (50/50 wt) were located either in the zeolite or on the γ-Al2O3 binder, hereby varying the average distance (intimacy) between zeolite acid sites and metal sites from "closest"to "nanoscale". The catalytic performance of these catalysts was compared to physical mixtures of zeolite...

Asphaltene Aggregation in Aqueous Solution Using Different Water Models: A Classical Molecular Dynamics Study

The aggregation behavior of asphaltene in aqueous solution is systematically investigated based on a classical molecular dynamics study. In this work, a novel approach is adopted in order to investigate the structural and dynamical properties of the asphaltene nanoaggregates using different water models. The end-to-end distance of the...

Response to Comment “On the Existence of Excitonic Signatures in the Optical Response of Metal–Organic Frameworks”

This is a response to a comment on the interpretation of the origin of the nonlinear changes of optical properties of van der Waals' metal–organic frameworks (MOFs). The concerns are addressed by clarifying potential pitfalls in density functional theory (DFT) simulations, careful analysis of prior literature, and additionally discussing the...

Development of a dynamic multi-bed Pressure Swing Adsorption process for high purity hydrogen production from Coke Oven Gas: A mathematical modeling approach

Coal is certain to play a major role in the world’s energy future due to its low cost and widespread distribution around the world. At the same time, being the largest contributor to global CO2 emissions from energy use, coal faces significant environmental challenges in terms of air pollution and global warming. The study focuses on developing...

Capturing Carbon Dioxide directly from the air: A theoretical modeling approach

Direct Air Capture processes capture carbon dioxide directly from the air and aim to utilize the captured carbon dioxide; this would allow CO2 capture independent of source and location and can therefore address all CO2 emissions. Although already quite some processes and materials exist that are capable of this, it is still not yet widely...

Multicomponent Adsorption of Volatile Organic Compounds in the Liquid Phase: Predictive Engineering Models, Molecular Simulations and Experiments

The aim of this thesis is to study multicomponent adsorption equilibria in the liquid phase. Most experimental data on adsorption reported in the literature are for binary systems with only a handful of studies on ternary systems. This is mainly because multicomponent adsorption data are considerably more difficult to measure than pure component...

Molecular modeling in design of polyaniline for polymer-based carbon dioxide sensor

Conducting polymers are attractive chemical sensing materials due to their outstanding characteristics including low cost, room-temperature operations, easy device fabrication, high sensitivity and short response time. The new nanowires architecture, with high surface-to-volume ratio, makes possible the conducting polymers an ultra fast...

Evaluation and selection of sensing materials for carbon dioxide (CO2) sensor by molecular modeling

We report a molecular modeling study to evaluate and select conducting polymers (CPs) as the sensing materials of carbon dioxide (CO2) sensor. The interaction between polymer and gas and the adsorption of the gas molecules in the polymer matrix are investigated. Polymers considered for this work include emeraldine base polyaniline (EB–PANI) and...