Polyme In o ma ics Tools o Sus ainable P ac ices
Pe a Baˇ
co á, Ele he ios Ch is o i, Vagelis Ha manda is,
Se gio I. Molina
Depa 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., Pue o Real, Cádiz 11510, Spain
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[1,2]
*
[1] h ps://adico k.es/index.php/sec o es/; [2] C ea ed wi h BioRende .com
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Poly(lac ic acid) in addi i e manu ac u ing
3widely popula , easy o p in
3low mel ing poin , no hea ed ay
8sensi i e o sunligh and high
empe a u es
8comme cial samples o unknown
composi ion
úL- s. D- s e eoisome
úaddi i es, polydispe se samples
úempi ical app oach o
nanocomposi e design
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Sys ema ic bo om-up simula ion app oach
Compu a ional me hods:
(A) quan um: o ce ield
(B) a omis ic:
chemis y-speci ic
in e ac ions
(C) coa se-g ained: ends a
mesoscale
(D) con inuum
(A)
(B)
(C)
(D)
ime
leng h
Mul iscale:
3quan i a i e p edic ions o mac oscopic p ope ies
8 ime and esou se in ensi e
[1] Guse a, D. V.; Glagole , M. K.; Lazu in, A. A.; Vasile skaya, V. V.; Polym. Re . 2023, 0, 1–39
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Compu e design: ep oducing expe imen
A. F. Behbahani e al., Mac omolecules 2021 54 (6), 2740-2762
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Compu e design: backmapping s a egy
Ele he ios Ch is o i e al., J. Chem. Phys. 2022 157 (18), 184903
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Challenges and mo i a ion
8biodeg adable polyme s simila o p o eins: slow s uc u al
ea angemen s
8H-bonds: a omis ic de ail
8chi ali y: andom L- and D- con en
8lack o open-access da a o da a-d i en app oaches
3ex ensi e a omis ic da a se which can be used o
sys ema ic bo om-up and/o da a-d i en app oaches
8lack o expe imen al e e ence, monodispe se and
well-de ined sys ems
3 heo e ical and expe imen al heological da a on e e ence
sys ems o de e mine p in abili y
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Sys ems unde in es iga ion
Ïmolecula dynamics simula ions: a omis ic and
coa se-g ained
Ïnon-en angled mel s
Ï500K, 1 a m
Label Mw Mic os uc u e
[g/mol] PLLA PDLA
PLLA100 7.2 k 100%0%
PDLA100 7.2 k 0%100%
Copo100 7.2 k 45%55%
PLLA30 2.2 k 100%0%
PDLA30 2.2 k 0%100%
Copo30 2.2 k 84%16%
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Backmapping p ocedu e
(A) a omis ic da ase , 5000 ames pe
sys em, aining se : PLLA100,
PDLA100 and Copo100
(B) encoding and lea ning
úcon olu ional neu al ne wo k
ú e sa ile: bond ec o s and leng hs
úlocal: no in e monome ic and
in e molecula in o ma ion
(C) coa se-g aining, monome -like
ep esen a ion
(D) backmapping
ú e i y he model
ú es ing he ans e abili y
(A)
(B)
(C)
(D)
