2022
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2021
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2020
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2019
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2018
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2017
Modeling of Bulk Kerogen Porosity: Methods for Control and Characterization
Shale gas is an unconventional source of energy, which has attracted a lot of attention during the last years. Kerogen is a prime constituent of shale formations and plays a crucial role in shale gas technology. Significant experimental effort in the study of shales...
Solubility of Pharmaceuticals: A Comparison Between SciPharma, a PC-SAFT-based Approach, and NRTL-SAC
The solubility of seven pharmaceutical compounds (paracetamol, benzoic acid, 4-aminobenzoic acid, salicylic acid, ibuprofen, naproxen and temazepam) in pure and mixed solvents as a function of temperature is calculated with SciPharma, a semi-empirical approach based...
Unscrambling Micro-solvation of –COOH and –NH Groups in Neat Dimethyl Sulfoxide: Insights from 1H-NMR Spectroscopy and Computational Studies
Dimethyl sulfoxide (DMSO) has a significant, multi-faceted role in medicine, pharmacy, and biology as well as in biophysical chemistry and catalysis. Its physical properties and impact on biomolecular structures still attract major scientific interest, especially the...
2016
Bayesian Calibration of Coarse-grained Forces: Efficiently Addressing Transferability
Generating and calibrating forces that are transferable across a range of state-points remains a challenging task in coarse-grained (CG) molecular dynamics. In this work, we present a coarse-graining workflow, inspired by ideas from uncertainty quantification and...
Microscopic Dynamics and Topology of Polymer Rings Immersed in a Host Matrix of Longer Linear Polymers: Results from a Detailed Molecular Dynamics Simulation Study and Comparison with Experimental Data
We have performed molecular dynamics (MD) simulations of melt systems consisting of a small number of long ring poly(ethylene oxide) (PEO) probes immersed in a host matrix of linear PEO chains and have studied their microscopic dynamics and topology as a function of...
Molecular Simulation of n-Octacosane–Water Mixture in Titania Nanopores at Elevated Temperature and Pressure
The transport properties of wax and water mixtures under confinement and particularly inside catalyst nanopores is a topic of significant interest for the petrochemical industry. These mixtures are the products of the Gas-To-Liquids (GTL) process through the...
2015
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2014
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2013
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2012
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2011
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2010
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