Bo om-up app oach o biodeg adable polyme s used
in addi i e manu ac u ing: building compu a ional ools
o b idge he gaps
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
✓widely popula , easy o p in
✓low mel ing poin , no hea ed ay
✘sensi i e o sunligh and high
empe a u es
✘comme cial samples o unknown
composi ion
➺L- s. D- s e eoisome
➺addi i es, polydispe se samples
➺empi ical app oach o
nanocomposi e design
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Rheology o poly(lac ic acid)
Ïe ec o he inc easing D-con en
Ï100k, 423K, 10%, 25%, 50%, 100%
101
102
103
104
105
106
107
108
100101102103104105106107
%D
dynamic moduli (G’,G’’)bT (Pa)
angula equency ωαΤ ( ad/s)
G’, D100
G’’, D100
G’, L50D50
G’’, L50D50
G’, L75D25
G’’, L75D25
G’, L90D10
G’’, L90D10
O hman, No hayani, PhD hesis, 2012
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Rheology o poly(lac ic acid)
Ïe ec o ac ici y
Ï≈150k, 50% D, syndio ac ic s. a ac ic
O hman, No hayani, PhD hesis, 2012
L.-E. Chile, P. Meh khoda andi, S. G. Ha ziki iakos, Mac omolecules (2016) 49 (3), 909-919
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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:
✓quan i a i e p edic ions o mac oscopic p ope ies
✘ 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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Challenges and mo i a ion
✘biodeg adable polyme s simila o p o eins: slow s uc u al
ea angemen s
✘H-bonds: a omis ic de ail
✘chi ali y: andom L- and D- con en
✘lack o open-access da a o da a-d i en app oaches
✓ex 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
✘lack o expe imen al e e ence, monodispe se and
well-de ined sys ems
✓ 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
➺con olu ional neu al ne wo k
➺ e sa ile: bond ec o s and leng hs
➺local: 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
➺ e i y he model
➺ es ing he ans e abili y
(A)
(B)
(C)
(D)
