Search Results - "Bardow, André"

Sustainable Conversion of Carbon Dioxide: An Integrated Review of Catalysis and Life Cycle Assessment by Artz, Jens, Müller, Thomas E, Thenert, Katharina, Kleinekorte, Johanna, Meys, Raoul, Sternberg, André, Bardow, André, Leitner, Walter

“…CO2 conversion covers a wide range of possible application areas from fuels to bulk and commodity chemicals and even to specialty products with biological…”
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Climate change mitigation potential of carbon capture and utilization in the chemical industry by Kätelhön, Arne, Meys, Raoul, Deutz, Sarah, Suh, Sangwon, Bardow, André

“…Chemical production is set to become the single largest driver of global oil consumption by 2030. To reduce oil consumption and resulting greenhouse gas (GHG)…”
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Achieving net-zero greenhouse gas emission plastics by a circular carbon economy by Meys, Raoul, Kätelhön, Arne, Bachmann, Marvin, Winter, Benedikt, Zibunas, Christian, Suh, Sangwon, Bardow, André

“…Mitigating life-cycle greenhouse gas emissions of plastics is perceived as energy intensive and costly. We developed a bottom-up model that represents the life…”
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Finite-Size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics by Jamali, Seyed Hossein, Wolff, Ludger, Becker, Tim M, Bardow, André, Vlugt, Thijs J. H, Moultos, Othonas A

“…Molecular dynamics simulations were performed for the prediction of the finite-size effects of Maxwell-Stefan diffusion coefficients of molecular mixtures and…”
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Selecting CO2 Sources for CO2 Utilization by Environmental-Merit-Order Curves by von der Assen, Niklas, Müller, Leonard J, Steingrube, Annette, Voll, Philip, Bardow, André

“…Capture and utilization of CO2 as alternative carbon feedstock for fuels, chemicals, and materials aims at reducing greenhouse gas emissions and fossil…”
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Stochastic Technology Choice Model for Consequential Life Cycle Assessment by Kätelhön, Arne, Bardow, André, Suh, Sangwon

“…Discussions on Consequential Life Cycle Assessment (CLCA) have relied largely on partial or general equilibrium models. Such models are useful for integrating…”
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Environmental trade-offs of direct air capture technologies in climate change mitigation toward 2100 by Qiu, Yang, Lamers, Patrick, Daioglou, Vassilis, McQueen, Noah, de Boer, Harmen-Sytze, Harmsen, Mathijs, Wilcox, Jennifer, Bardow, André, Suh, Sangwon

“…Direct air capture (DAC) is critical for achieving stringent climate targets, yet the environmental implications of its large-scale deployment have not been…”
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Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far by Celebi, Alper T., Jamali, Seyed Hossein, Bardow, André, Vlugt, Thijs J. H., Moultos, Othonas A.

“…The number of molecules used in a typical Molecular Dynamics (MD) simulations is orders of magnitude lower than in the thermodynamic limit. It is therefore…”
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Generalized Form for Finite-Size Corrections in Mutual Diffusion Coefficients of Multicomponent Mixtures Obtained from Equilibrium Molecular Dynamics Simulation by Jamali, Seyed Hossein, Bardow, André, Vlugt, Thijs J H, Moultos, Othonas A

“…The system-size dependence of computed mutual diffusion coefficients of multicomponent mixtures is investigated, and a generalized correction term is derived…”
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OCTP: A Tool for On-the-Fly Calculation of Transport Properties of Fluids with the Order‑n Algorithm in LAMMPS by Jamali, Seyed Hossein, Wolff, Ludger, Becker, Tim M, de Groen, Mariëtte, Ramdin, Mahinder, Hartkamp, Remco, Bardow, André, Vlugt, Thijs J. H, Moultos, Othonas A

“…We present a new plugin for LAMMPS for on-the-fly computation of transport properties (OCTP) in equilibrium molecular dynamics. OCTP computes the self- and…”
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A Guideline for Life Cycle Assessment of Carbon Capture and Utilization by Müller, Leonard Jan, Kätelhön, Arne, Bachmann, Marvin, Zimmermann, Arno, Sternberg, André, Bardow, André

“…Carbon Capture and Utilization (CCU) is an emerging field proposed for emissions mitigation and even negative emissions. These potential benefits need to be…”
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Prediction of Composition-Dependent Self-Diffusion Coefficients in Binary Liquid Mixtures: The Missing Link for Darken-Based Models by Wolff, Ludger, Jamali, Seyed Hossein, Becker, Tim M, Moultos, Othonas A, Vlugt, Thijs J. H, Bardow, André

“…Mutual diffusion coefficients can be successfully predicted with models based on the Darken equation. However, Darken-based models require…”
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Molecular Design of Fuels for Maximum Spark-Ignition Engine Efficiency by Combining Predictive Thermodynamics and Machine Learning by Fleitmann, Lorenz, Ackermann, Philipp, Schilling, Johannes, Kleinekorte, Johanna, Rittig, Jan G., vom Lehn, Florian, Schweidtmann, Artur M., Pitsch, Heinz, Leonhard, Kai, Mitsos, Alexander, Bardow, André, Dahmen, Manuel

“…Co-design of alternative fuels and future spark-ignition (SI) engines allows very high engine efficiencies to be achieved. To tailor the fuel’s molecular…”
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The metabolic potential of plastics as biotechnological carbon sources – Review and targets for the future by Tiso, Till, Winter, Benedikt, Wei, Ren, Hee, Johann, de Witt, Jan, Wierckx, Nick, Quicker, Peter, Bornscheuer, Uwe T., Bardow, André, Nogales, Juan, Blank, Lars M.

“…The plastic crisis requires drastic measures, especially for the plastics’ end-of-life. Mixed plastic fractions are currently difficult to recycle, but…”
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Predictive Darken Equation for Maxwell-Stefan Diffusivities in Multicomponent Mixtures by Liu, Xin, Vlugt, Thijs J.H, Bardow, André

“…This Article presents the derivation and validation of a rigorous model for the prediction of multicomponent Maxwell-Stefan (MS) diffusion coefficients. The MS…”
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Calculating Thermodynamic Properties from Fluctuations at Small Scales by Schnell, Sondre K, Liu, Xin, Simon, Jean-Marc, Bardow, André, Bedeaux, Dick, Vlugt, Thijs J. H, Kjelstrup, Signe

“…We show how density and energy fluctuations of small nonperiodic systems embedded in a reservoir can be used to determine macroscopic thermodynamic properties…”
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Direct Olivine Carbonation: Optimal Process Design for a Low-Emission and Cost-Efficient Cement Production by Bremen, Andreas M., Strunge, Till, Ostovari, Hesam, Spütz, Hendrik, Mhamdi, Adel, Renforth, Phil, van der Spek, Mijndert, Bardow, André, Mitsos, Alexander

“…Employing mineral carbonation products as a cementitious substitute could reduce the cement industry’s greenhouse gas (GHG) emissions. However, a transition…”
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Electrified hydrocarbon-to-oxygenates coupled to hydrogen evolution for efficient greenhouse gas mitigation by Leow, Wan Ru, Völker, Simon, Meys, Raoul, Huang, Jianan Erick, Jaffer, Shaffiq A., Bardow, André, Sargent, Edward H.

“…Chemicals manufacture is among the top greenhouse gas contributors. More than half of the associated emissions are attributable to the sum of ammonia plus…”
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COMANDO: A Next-Generation Open-Source Framework for Energy Systems Optimization by Langiu, Marco, Shu, David Yang, Baader, Florian Joseph, Hering, Dominik, Bau, Uwe, Xhonneux, André, Müller, Dirk, Bardow, André, Mitsos, Alexander, Dahmen, Manuel

“…•Open-source framework for optimization of energy systems design and operation•Component-oriented modeling, allowing for hybrid mechanistic/data-driven…”
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Modeling Dipolar Molecules with PCP-SAFT: A Vector Group-Contribution Method by Hemprich, Carl, Rehner, Philipp, Esper, Timm, Gross, Joachim, Roskosch, Dennis, Bardow, André

“…Predicting thermodynamic equilibrium properties is essential to develop chemical and energy conversion processes in the absence of experimental data. For the…”
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