Hegoi Manzano
Depa men o Physics
Facul y o Science and Enginee ing
Uni e si y o he Basque Coun y UPV/EHU
20 yea s o a omis ic simula ion
in cemen
1
20 yea s o esea ch
2
S a ed
my phD
10 Oc . 2005
Pos e p esen a ion a he T ends in
Nano echnology con e ence in G enoble 2006
Be o e 2005: ea ly s udies by he clay communi y
3
U bana Champaine
Ki kpa ik & Kaliniche
F ance
Faucon & Nona , !
R.Pellenq, Labbez
Fi s MD s udies on obe mo i e,
e ingi e, p o landi e…
P imi i e model o in es iga e
cohesi e o ces
2005 o 2012: specialised s udies
4
Vande il
Flo ence Sanchez
PSI (Swi ze lad)
Chu ako
Basque Coun y
Dolado, Ayuela, Manzano
MIT CSHub
Ulm, Pellenq, e al. (also me)
Melbou ne
Whi e and P o is
Fi s “ ealis ic” C-S-H model
Dissemina e simula ions
Fi s de e mina ion o elas ic p ope ies
Fi s calcula ions on clinke phases
Fi s phD hesis
Fi s calcula ions on SCM
Fi s calcula ions on hib id
sys ems
A omis ic Simula ion
A omis ic Simula ion
s udies o he
s udies o he
Cemen Pas e
Cemen Pas e Componen s
Componen s
Hegoi Manzano
PhD Thesis, 2009
A omis ic Simula ion s udies
o he Cemen Pas e Componen s
A omis ic Simula ion s udies
o he Cemen Pas e Componen s
Hegoi Manzano PhD Thesis , 2009
Hegoi Manzano
PhD Thesis, 2009
F ance
Labbez
2012 o 2017: gene aliza ion o he echnique
5
Basque Coun y
Duque-Redondo, Manzano
Rice
Shasa a i
Swi ze lad PSI, EPFL, ETH
Chu ako , Fla Mish a !
Bowen, Galma ini, Kunhi
UCLA,
UC I ine
Be kley
P ince on
Whi e
Da ms ad
Uk ainczyk and Koende s
Qingdao
Hou
Bauchy !
MJA Qomi!
Mon ei o e al.!
MIT CSHub
Ulm, Pellenq
F ance
Labbez
Nanjing
Wang, Sou h Eas U
2018 o p esen : he BOOM!
6
Swi ze lad
UC I ine
Be kley
Qingdao
P ince on
Da ms ad
Nanjing
Basque Coun y
Shangai
Tokio
Macao
Hong
Kong
Singapou
Chenai
Ha bin
Wuhan
Melbou ne
Hokkaido
Dehli
Rice
F ance
20 yea s o esea ch
7
20 yea s o esea ch
8
Kine ic Mon e Ca lo
La ice Bol zmann
Cellula au oma a
Simula ed ime
Sys em size
1Å
1nm
1μm
s ps ns μs
Classic (MD &MC)
100nm
s…
10nm
Coa se G ained
Po en ials
BO o ce ields
ReaxFF
DFT
TD-DFT
Classical o ce ields
ab-ini io
Meso-scale
DFTB
Machine
Lea ning
Ad anced
sampling
E olu iona y
Algo i hms
The p esen o a omis ic simula ions in cemen
9
“We can go beyond labo a o y limi a ions, do housands o simula ions
o es ma e ials and calcula e p ope ies, and design cemen om
elec ons o buildings”
My 2005 sel
Calcium Silica e Hyd a e: in e aces
16
Duque-Redondo, E., Masoe o, E., & Manzano, H. (2022). Nanoscale shea cohesion be ween cemen hyd a es: The ole o
wa e di usi i y unde s uc u al and elec os a ic con inemen . Cemen and Conc e e Resea ch, 154, 106716.
Duque-Redondo, E., Masoe o, E., & Manzano, H. (2022). Nanoscale shea cohesion be ween cemen hyd a es: The ole o
wa e di usi i y unde s uc u al and elec os a ic con inemen . Cemen and Conc e e Resea ch, 154, 106716.
Calcium Silica e Hyd a e: in e aces
17
slip-s ick mechanism
Duque-Redondo, E., Masoe o, E., & Manzano, H. (2022). Nanoscale shea cohesion be ween cemen hyd a es: The ole o
wa e di usi i y unde s uc u al and elec os a ic con inemen . Cemen and Conc e e Resea ch, 154, 106716.
Duque-Redondo, E., Masoe o, E., & Manzano, H. (2022). Nanoscale shea cohesion be ween cemen hyd a es: The ole o
wa e di usi i y unde s uc u al and elec os a ic con inemen . Cemen and Conc e e Resea ch, 154, 106716.
Calcium Silica e Hyd a e: in e aces
18
Wha changes a he in e ace?
Calcium Silica e Hyd a e: in e aces
19
Wha changes a he in e ace?
Cohesion los when wa e mobili y inc eases
Calcium Silica e Hyd a e: in e aces
20
Wha changes a he in e ace?
Con ol wa e mobili y o es he mechanism
Cohesion los when wa e mobili y inc eases
Calcium Silica e Hyd a e: in e aces
21
Wha changes a he in e ace?
Con ol wa e mobili y o es he mechanism
Elec os a ic con inemen con ols cohesion
Cohesion los when wa e mobili y inc eases
Calcium Silica e Hyd a e: Mic os uc u e
Uma Haya , Edua do Duque-Redondo, Ming-Feng Kai, Hegoi Manzano, Muhammad Riaz Ahmad, You Dong, Jian-Guo Dai, Deso p ion o
wa e om aqueous solu ion con ined in CSH gel po e: A molecula dynamics s udy Cons uc ion and Building Ma e ials 490, 142602
The Ca/Si a io does no ha e signi ican impac
22
Calcium Silica e Hyd a e: Mic os uc u e
Uma Haya , Edua do Duque-Redondo, Ming-Feng Kai, Hegoi Manzano, Muhammad Riaz Ahmad, You Dong, Jian-Guo Dai, Deso p ion o
wa e om aqueous solu ion con ined in CSH gel po e: A molecula dynamics s udy Cons uc ion and Building Ma e ials 490, 142602
The Ca/Si a io does no ha e signi ican impac
23
The Ca/Si a io o he bulk is no be
he key pa ame e
The p esen o a omis ic simula ions in cemen
24
“We can go beyond labo a o y limi a ions, do housands o simula ions
o es ma e ials and calcula e p ope ies, and design cemen om
elec ons o buildings”
My 2005 sel
“In p ac ice, he numbe o a omis ic simula ion s udies ha uly imply a
p ac ical ad ance o guide he design o cemen owa ds enhanced
pe o mance is limi ed”
20 yea s la e
Duque-Redondo, E., de Souza, F. B., Geng, G., & Manzano, H. (2026). A c i ical e iew and pe spec i es on a omis ic
models o non-c ys alline cemen i ious ma e ials. Cemen and Conc e e Resea ch, 199, 108067.
In insic scale limi a ions, lack o con ex ualiza ion, incomple e
models, lack o expe imen al ocus,…
Kaolini e o Me akaolin
Adap ed om: Cheng, e al. (2019).
Dehyd oxyla ion and s uc u al
dis o ion o kaolini e as a high-
empe a u e so ben in he u nace.
Mine als, 9(10), 587
Zunino, F., & Sc i ene , K. (2022). Oxida ion o py i e (FeS 2) and oili e (FeS) impu i ies
in kaolini ic clays a e calcina ion. Ma e ials and S uc u es
Zunino, F., & Sc i ene , K. (2024).
Reac i i y o kaolini ic clays calcined in
he 650 C–1050 C empe a u e ange:
Towa ds a obus assessmen o
o e calcina ion. Cemen and Conc e e
Composi es,
25
Me akaolin: wo k in p og ess
Mel ing - quenching
Al(VI)
Al(IV)
O-H
Dehyd oxyla ion p o ocols
32
Al(V)
Same local s uc u e
Me akaolin: wo k in p og ess
Mel ing - quenching
Al(IV) Al(V) Al(VI)
Dehyd oxyla ion p o ocols
33
Me akaolin: wo k in p og ess
Mel ing - quenching
Al(IV) Al(V) Al(VI)
Amo phiza ion
Change in Al coo dina ion
Dehyd oxyla ion p o ocols
34
The p esen o a omis ic simula ions in cemen
35
“We can go beyond labo a o y limi a ions, do housands o simula ions
o es ma e ials and calcula e p ope ies, and design cemen om
elec ons o buildings”
My 2005 sel
“In p ac ice, he numbe o a omis ic simula ion s udies ha uly imply a
p ac ical ad ance o guide he design o cemen owa ds enhanced
pe o mance is limi ed”
20 yea s la e
Duque-Redondo, E., de Souza, F. B., Geng, G., & Manzano, H. (2026). A c i ical e iew and pe spec i es on a omis ic
models o non-c ys alline cemen i ious ma e ials. Cemen and Conc e e Resea ch, 199, 108067.
In insic scale limi a ions, lack o con ex ualiza ion, incomple e
models, lack o expe imen al ocus,…
Case o s udy: beli ic cemen s
36
C2S ( diss = 18!μmol!m−2!s−1 )
β
C2S ( diss = 3x10-4!μmol!m−2!s−1)
γ
α
α′
H
α′
L
β
γ
1425ºC
1160ºC
630-680ºC
<500ºC
690ºC
780 - 860ºC
X
αC2SH
~450ºC
M. Miyazaki, e al. ‘‘C ys allog aphic Da a o a New Phase
o a Dicalcium Silica e,’’ J. Am. Ce am. Soc. (1998).
Dicalcium Silica e: sea ching o new polymo phs
37
18K
315
12
α′
H
Remo e
duplica es
9K
Remo e ene gies
abo e alpha
The modynamic
s abili y (phonons)
122 Tempe a u e
annealing
New dicalcium silica e
me as able polymo phs
Compu a ional sc eening
López-Zo illa, J., A e xabale a, X. M., & Manzano, H. (2024). Explo ing he polymo phism o dicalcium silica es using ans e lea ning enhanced
machine lea ning a omic po en ials.
Dicalcium Silica e: sea ching o new polymo phs
38
López-Zo illa, J., A e xabale a, X. M., & Manzano, H. (2024). Explo ing he polymo phism o dicalcium silica es using ans e lea ning enhanced
machine lea ning a omic po en ials.
The amo phous phases a e likely o be he eac i e ones
A b igh u u e ahead!
39
Be e models!
Be e me hods!
Focused s udies!
Inc easing con ex ualiza ion and
in e ac ion wi h expe imen s
Fly ashes and slags: cu en models
Al/Si T-O-T ne wo k Ca-Mg ne wo k modi ie sFull slag model
~70,000 a oms!
70 subs i ions!
Molecula Dynamics +
Re e se Mon e Ca lo
Qi Zhai, Mac o Be ani, Hegoi Manzano, Takayasu I o, Koji Oha a, Kiyo umi Ku umisawa, The changes in he eac i i y o
syn he ic alumina e silica e-based slag in alkaline en i onmen induced by mino componen s, unde e iew
40
Machine Lea ning po en ials
41
López-Zo illa, J., A e xabale a, X. M., & Manzano, H. (2024). Explo ing he polymo phism o dicalcium silica es using ans e lea ning enhanced
machine lea ning a omic po en ials.
20K calcula ions; DFT @ 10h ~ 23 yea s CPU ime
T ans e Lea ning
o æne MLP
20K calcula ions; MLP @ 10’ ~ 0.4 yea s CPU ime
MLP - di ec
MLP - ans e
ReaxFF
