.png){kind=icon}
.png){kind=icon}
Return
Unraveling the effects of surface functional groups and assembly orientations on the interfacial mechanics of MXene/Silk composites
.png){kind=icon}
PRE
AI
C
C
J
S
G
J
Y
DOI：10.1039/D6CP00525J.png)
.png){kind=icon}
Original request for help.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
Interfacial regulation is the core and an urgent scientific issue for optimizing the performance of MXene-based biocomposites. This study uses all-atom molecular dynamics (AAMD) simulations to systematically investigate the coupling effects of Ti3C2Tx surface terminal groups (–O and –OH) and silk fibroin (SF) chain orientations (0°; 45°; and 90°) on the interfacial mechanical properties of MXene-based biocomposites. Equilibrium analysis demonstrates that the Ti3C2(OH)2 terminal groups construct the strongest hydrogen bond network; yielding the maximum interfacial binding energy. Shear simulations reveal significant orientational differences in interfacial strength: the 0° orientation achieves the highest shear strength; confirming that ordered alignment is critical for efficient stress transfer. Dynamic analysis uncovers two distinct interfacial failure modes: the 0° orientation exhibits brittle-like interfacial fracture under high strength; while the 90° orientation undergoes ductile failure dominated by dynamic friction. The bulk structure of SF remains stable during force-based shear simulation; verifying that the reinforcement mechanism of MXenes originates from optimized interfacial load transfer. This work provides crucial atomic-scale guidance for the rational design and optimization of interfacial mechanical properties in MXene-based composites.
Journal
P
IF:
0
Papers:
964
Citations:
0
Organization
Cited Papers