Publication

A data-science approach to predict the heat capacity of nanoporous materials

Related publications (82)

Graph Chatbot

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.

A Robust Framework for Generating Adsorption Isotherms to Screen Materials for Carbon Capture

Berend Smit, Susana Garcia Lopez, Elias Moubarak, Seyedmohamad Moosavi

To rank the performanceof materials for a given carbon captureprocess, we rely on pure component isotherms from which we predictthe mixture isotherms. For screening a large number of materials,we also increasingly rely on isotherms predicted from molecular ...

AMER CHEMICAL SOC2023

Amine Functionalization in Porous Adsorbents for Carbon Capture and Conversion

Anita Justin

Metal-organic Frameworks (MOFs) are a class of crystalline porous materials with exceptionally high surface area, chemical tunability and stability. Due to alarming CO2 emission and global concern, research is focused on developing porous materials like MO ...

EPFL2022

, ,

Direct air capture using solid adsorbents is a proven technology critical to reducing our net greenhouse gas emissions to zero and beyond. Currently, academic research into the technology mainly focuses on the devel-opment of new adsorbents. However, there ...

ELSEVIER SCIENCE SA2022

, ,

Machine learning (ML) is emerging as a powerful approach that has recently shown potential to affect various frontiers of carbon capture, a key interim technology to assist in the mitigation of climate change. In this perspective, we reveal how ML implemen ...

ELSEVIER2021

Dissipation-Driven Selection under Finite Diffusion: Hints from Equilibrium and Separation of Time Scales

Paolo De Los Rios, Daniel Maria Busiello, Shiling Liang

When exposed to a thermal gradient, reaction networks can convert thermal energy into the chemical selection of states that would be unfavourable at equilibrium. The kinetics of reaction paths, and thus how fast they dissipate available energy, might be do ...

MDPI2021

, , , , ,

Functionalizing metal–organic frameworks (MOFs) with amines is a commonly used strategy to enhance their performance in CO2 capture applications. As such, in this work, a two-step strategy to covalently functionalize NH2-containing MOFs with short chain po ...

2021

The eddy-covariance method provides the most direct estimates for fluxes between ecosystems and the atmosphere. However, dispersive fluxes can occur in the presence of secondary circulations, which can inherently not be captured by such single-tower measur ...

2021

Diversifying Databases of Metal Organic Frameworks for High-Throughput Computational Screening

Berend Smit, Sauradeep Majumdar, Seyedmohamad Moosavi, Daniele Ongari, Kevin Maik Jablonka

By combining metal nodes and organic linkers, an infinite number of metal organic frameworks (MOFs) can be designed in silico. Therefore, when making new databases of such hypothetical MOFs, we need to ensure that they not only contribute toward the growth ...

AMER CHEMICAL SOC2021

Comparative assessment of advanced power generation and carbon sequestration plants on offshore petroleum platforms

On conventional offshore petroleum platforms, the combined heat and power production (CHP) currently depends on simple cycle gas turbine systems (SCGT) that operate at lower efficiency and increased environmental impact compared to modern onshore thermoele ...

2020

In Silico Discovery of Covalent Organic Frameworks for Carbon Capture

Berend Smit, Daniele Ongari, Christoph Leopold Talirz, Aliaksandr Yakutovich, Johanna Maria Huck, Kathryn Suzanne Deeg, Daiane Damasceno Borges, Nakul Rampal

We screen a database of more than 69 000 hypothetical covalent organic frameworks (COFs) for carbon capture using parasitic energy as a metric. To compute CO2-framework interactions in molecular simulations, we develop a genetic algorithm to tune the charg ...

2020