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SUMMARY:Advancing biochar molecular models – from experiments to model c
 onstruction and application
DTSTART;VALUE=DATE:20250604
DTSTAMP:20260502T134709Z
UID:b184ae4d31a487a6f68f0d2a728754c5feb01dab65034440608ff749
CATEGORIES:Conferences - Seminars
DESCRIPTION:You can apply to participate and find all the relevant informa
 tion (speakers\, abstracts\, program\,...) on the event website: https://
 www.cecam.org/workshop-details/advancing-biochar-molecular-models-from-exp
 eriments-to-model-construction-and-application-1375.\n\nRegistration is re
 quired to attend the full event\, take part in the social activities and p
 resent a poster at the poster session (if any).  However\, the EPFL comm
 unity is welcome to attend specific lectures without registration if t
 he topic is of interest to their research. Do not hesitate to contact the 
 CECAM Event Manager if you have any question.\n\nDescription\nBiochars ar
 e human-made carbonaceous materials produced from various organic material
 s\, often anthropogenic wastes\, under high heat and limited oxygen condit
 ions. While biochars have been used for many years in the context of soil 
 amendment\, more recently\, they have been at the centre of growing attent
 ion thanks to their successful environmental applications in various conte
 xts\, ranging from water purification and pollution remediation to energy 
 storage and carbon sequestration.\nWhat makes biochars so versatile is the
 ir high surface area\, electrical properties\, and the diversity of surfac
 e-exposed functional groups. These properties are connected to the startin
 g material and the pyrolysis conditions employed during production\; with 
 further enhancements achieved through biochar pre- and post-treatments. Wh
 ereas one would wish to produce biochars with tailored properties for a be
 spoke application\, the reality is that the process of producing such func
 tional material is often left to serendipity\, relying on trial-and-error 
 in the laboratory. Even when the production of biochar is combined with ex
 tensive and careful experimental analysis\, the connection between biochar
 ’s properties and its underlying molecular structures remains\, at best\
 , system-specific\, if not inexistent. This is due to the intrinsic molecu
 lar complexity of biochars which is further enhanced by the variability br
 ought by the production conditions and the diversity in the feedstocks. Ne
 vertheless\, the lack of knowledge of the structure-property relations of 
 the biochars is one of the most significant obstacles in the development a
 nd application of these auspicious materials.\nIn this context\, molecular
  modelling is a technique that has been widely used to uncover structure-p
 roperty relations in most diverse systems\, becoming a key step in the des
 ign of new materials. Yet\, molecular modelling has been only sparsely app
 lied to the biochars\, and until very recently\, the models have been over
 simplified and non-representative of real complex biochars. Only in the la
 st couple of years key steps in the development of biochar molecular model
 s have been taken. These approaches are built upon earlier works on the co
 nstruction of kerogens and chars and incorporate experimental analysis and
 /or large characterisation datasets of biochar materials. Nonetheless\, ev
 en with these very recent advancements\, the full potential of molecular m
 odelling techniques is yet to be explored for the examination and design o
 f biochars.\nThis workshop aims to connect experimentalists and modellers 
 working on elucidating biochar formation mechanisms\, material structure\,
  and performance. We strive to create a synergetic discussion between thes
 e two groups\, accelerating the connection between theory and experiment. 
 Some of the significant areas of interest include: (1) developing realisti
 c models describing biochar formation from cellulose\, hemicellulose\, lig
 nin and proteins\; and (2) developing realistic molecular representations 
 of biochar structure and models describing the relationship between these 
 materials and their performance on targeted applications. \nThe workshop 
 will bring together experimental and computational scientists to share exp
 ertise and define future directions for joint development in the area. It 
 will identify goals and obstacles and highlight the key steps to be taken 
 to ensure rapid integration of the modelling and experimental expertise in
 to the development of biochar materials.\n \nReferences\n[1] A. Ngambia\,
  O. Mašek\, V. Erastova\, Biomass and Bioenergy\, 184\, 107199 (2024)\n[
 2] V. Sierra-Jimenez\, J. Mathews\, P. Yoo\, A. Budai\, F. Chejne\, A. Duf
 our\, M. Garcia-Perez\, Carbon\, 228\, 119391 (2024)\n[3] R. Wood\, O. Ma
 šek\, V. Erastova\, Cell Reports Physical Science\, 102037 (2024)\n[4] R.
  Wood\, O. Mašek\, V. Erastova\, Cell Reports Physical Science\, 102036 (
 2024)\n[5] V. Sierra-Jimenez\, J. Mathews\, F. Chejne\, A. Dufour\, M. Gar
 cia-Perez\, Energy. Fuels.\, 37\, 18408-18440 (2023)\n[6] H. Bamdad\, S. 
 Papari\, S. MacQuarrie\, K. Hawboldt\, Carbon\, 171\, 161-170 (2021)\n[7]
  A. Obliger\, C. Bousige\, B. Coasne\, J. Leyssale\, Energy. Fuels.\, 37\
 , 1678-1698 (2023)\n[8] P. Yoo\, G. Jung\, M. Ryder\, F. Vautard\, E. Cakm
 ak\, S. Wi\, M. Weisenberger\, E. Lara-Curzio\, J. Mathews\, S. Irle\, Car
 bon\, 222\, 118939 (2024)
LOCATION:BCH 2103 https://plan.epfl.ch/?room==BCH%202103
STATUS:CONFIRMED
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