Publications associées à MiMiC: A high-performance framework for multiscale molecular dynamics simulations

Publications associées (11)

Pseudo-Three-Dimensional Analytical Model of Linear Induction Motors for High-Speed Applications

Mario Paolone, André Hodder, Simone Rametti, Lucien André Félicien Pierrejean

Literature on linear induction motors (LIMs) has proposed several approaches to model the behavior of such devices for different applications. In terms of accuracy and fidelity, field analysis-based models are the most relevant. Closed-form or numerical so ...

2024

Good enough: Intermediate complexity atmospheric models improve the representation of processes affecting seasonal snow

Dylan Stewart Reynolds

Snow plays a crucial role in processes regulating ecosystems, the climate, and human development. Mountain snowpack in particular has great relevance for downstream communities. Knowledge about the distribution and properties of the snowpack thus help in p ...

EPFL2024

The High-resolution Intermediate Complexity Atmospheric Research (HICAR v1.1) model enables fast dynamic downscaling to the hectometer scale

Franziska Gerber, Dylan Stewart Reynolds

High-resolution ( < 1 km) atmospheric modeling is increasingly used to study precipitation distributions in complex terrain and cryosphere-atmospheric processes. While this approach has yielded insightful results, studies over annual timescales or at the s ...

Copernicus Gesellschaft Mbh2023

cgNA+: A sequence-dependent coarse-grain model of double-stranded nucleic acids

Rahul Sharma

DNA mechanics plays a crucial role in many biological processes, including nucleosome positioning and protein-DNA interactions. It is believed that nature employs epigenetic modifications in DNA to further regulate gene expression. Moreover, double-strande ...

EPFL2023

Bias free multiobjective active learning for materials design and discovery

Berend Smit, Kevin Maik Jablonka, Shi-Lin Wang

The design rules for materials are clear for applications with a single objective. For most applications, however, there are often multiple, sometimes competing objectives where there is no single best material and the design rules change to finding the se ...

Nature Research2021

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

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

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

Synergy of classical and quantum computational methods to investigate the properties of microporous materials

Daniele Ongari

The aim of this thesis is to explore the power and the limits of classical and quantum molecular modelling, for the investigation of the adsorption properties of microporous crystalline materials. The materials analyzed are metal organic frameworks (MOFs) ...

EPFL2019

Constrained optimization applied to multiscale integrative modeling

Giorgio Elikem Tamo

Multiscale integrative modeling stands at the intersection between experimental and computational techniques to predict the atomistic structures of important macromolecules. In the integrative modeling process, the experimental information is often integra ...

EPFL2018

Multi-scale modeling of the urban meteorology: Integration of a new canopy model in the WRF model

Dasaraden Mauree, Alain Clappier

Urban parametrizations have been recently developed and integrated in mesoscale meteorological models for a better reproduction of urban heat islands and to compute building energy consumption. The objective of the present study is to evaluate the value of ...

2018

Framework for efficient synthesis of spatially embedded morphologies

Liesbeth Maria L Vanherpe, Lida Kanari, Julian Charles Shillcock

Many problems in science and engineering require the ability to grow tubular or polymeric structures up to large volume fractions within a bounded region of three-dimensional space. Examples range from the construction of fibrous materials and biological c ...

Amer Physical Soc2016

Carbon Density Is an Indicator of Mass Accommodation Coefficient of Water on Organic-Coated Water Surface

Satoshi Takahama, Gözde Bitlislioglu

The condensational growth of a water droplet follows water vapor accommodation and is described by the mass accommodation coefficient, a. To determine a for droplets coated by straight chain and branched alcohols, we perform molecular dynamics simulations ...

American Chemical Society2016