Polyme In o ma ics Tools o Sus ainable Polyme s and 3D p in ing
P. Bačo á1*, E. Ch is o i2, V. Ha manda is2,3,4,S. I. Molina1
1Depa amen o de Ciencia de los Ma e iales e Ingenie ía Me alú gica y Química Ino gánica, Facul ad de Ciencias, IMEYMAT,
Campus Uni e si a io Río San Ped o s/n., Uni e sidad de Cádiz, 11510 Pue o Real, Cádiz, Spain
2Compu a ion-Based Science and Technology Resea ch Cen e , The Cyp us Ins i u e, Nicosia, Cyp us
3Depa men o Ma hema ics and Applied Ma hema ics, Uni e si y o C e e, He aklion, C e e,
G eece
4 Ins i u e o Applied and Compu a ional Ma hema ics, Founda ion o Resea ch and Technology - Hellas, GR-71110 He aklion, C e e, G eece
*e-mail: pe a.baco[email p o ec ed]
•Ex end he me hodologies
commonly used o syn he ic
polyme s o mo e sus ainable
ma e ials
MOTIVATION
METHODOLOGY
PRE-PROCESSING: ATOMISTIC SIMULATIONS
This esea ch was unded by he Eu opean Union’s Ho izon 2020 esea ch and inno a ion
p og am unde G an no. 810660 and unde he Ma ie Skłodowska-Cu ie Ho izon Eu ope ac ion
(g an ag eemen no. 101105208). Compu ing ime awa ded on he Cyclone supe compu e o
The Cyp us Ins i u e unde p ojec ID p o22a107s1 and compu ing ime g an ed om he
Na ional In as uc u es o Resea ch and Technology S.A. (GRNET S.A.) in he Na ional HPC
acili y ARIS unde he p ojec name SPASA a e also acknowledged.
MODEL EVALUATION
TRAINING: INTRODUCING PRIOR KNOWLEDGE
ℒ =1
𝑛|𝐛𝐢−𝐛
𝐢|
ℒ = ℒ +ℒ
•Ve sa ile and open-access [1,2] app oach based only on ela i e posi ions, a oids edious
bookkeeping o molecula de ails du ing he econs uc ion
•App oach capable o p edic ing a omis ic s uc u es, esembling hose in equilib ium, o an
a bi a y composi ion and a chain leng h [3]
•Easily ex ended o a b oad class o polyme ic ma e ials gi en he CG desc ip ion
CONCLUSIONS
ACKNOWLEDGEMENTS
REFERENCES
[1] P. Bačo á, PLA Analysis Tools , 2023. h ps://gi hub.com/pbaco a/PLA_analysis_ ools.gi
[2] E. Ch is o i, PLA Backmapping , 2023 . h ps://gi hub.com/SimEA-ERA/PLA-BackMap-CG
[3] E. Ch is o i e al., Jou nal o Chemical In o ma ion and Modeling 2024, 64 (6), 1853-1867
DOI: 10.1021/acs.jcim.3c01870
Label # o
me s
Mic os uc u e
PLLA(%) PDLA(%)
PLLA100 100 100 0
PDLA100 100 0 100
Copo100 100 45 55
PLLA30 30 100 0
PDLA30 30 0 100
Copo30 30 84 16
ℒ =1
𝑛| 𝐛𝐢− 𝐛
𝐢|
Ta ge
Ini ial p edic ion
unEQ ou pu
PLLA100 PDLA100 Copo100
PLLA30 PDLA30 Copo30
Copolyme ’s ini ial p edic ion om a sys em wi h di e en mic os uc u e
Copolyme ’s ini ial p edic ion om a model ained solely on homopolyme s
Ta ge copolyme Copo100
•Bond ec o s e m: •Bond leng hs e m:
TRANSFERABILITY ACROSS MOLECULAR WEIGHT
CHEMICAL TRANSFERABILITY
•De elop compu a ional ools o
acili a e he cha ac e iza ion o
hese ma e ials p io p ocessing and
hus o educe he ca bon oo p in
o he p ocess
•Connec heo e ical and
expe imen al da a o elucida e he
s uc u e-p ope ies-pe o mance
ela ionship
