相关论文: Adhesion and non-linear rheology of adhesives with…
Blisters, delaminated regions that form in multilayered structures under compressive stresses, are observed across a wide range of length scales, from two-dimensional materials to protective coatings and laminated composites. Far from being…
A theory is presented for the binding of small molecules such as surfactants to semiflexible polymers. The persistence length is assumed to be large compared to the monomer size but much smaller than the total chain length. Such polymers…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
Polyurethane and polyurea-based adhesives are widely used in various applications, from automotive to electronics to medical. The adhesive performance depends strongly on its composition, and developing the formulation-structure-property…
We model monolayer graphene-like materials with BC$_6$N stoichiometry where the bonding between the B and the N atoms plays an important role for their physical and chemical properties. Two types of BC$_6$N are found based on the BN bonds:…
Multivalency is a common biological mechanism of formation of strong reversible and selective bonds by grouping weak bonds. Polymers often act as a scaffold to which multiple binding groups are attached. Here I present an analytical theory…
The stacking of different 2D materials provides a promising approach to realize new states of quantum matter. In this combined scanning tunneling microscopy (STM) and density functional theory (DFT) study we show that the structure in…
Discrete element (DEM) simulations demonstrate that granular materials are non-simple, meaning that the incremental stiffness of a granular assembly depends on the gradients of the strain increment as well as on the strain increment itself.…
The ability to tune the microstructures formed by block copolymers using accessible physical approaches provides control for practical material applications. A common strategy involves the addition of homopolymers, which can induce…
Everyday experience confirms the tendency of adhesive films to detach from spheroidal regions of rigid substrates -- what is a petty frustration when placing a sticky bandage onto an elbow or knee is a more serious matter in the coating and…
We present a new simulation technique to study systems of polymers functionalized by reactive sites that bind/unbind forming reversible linkages. Functionalized polymers feature self-assembly and responsive properties that are unmatched by…
We present a set of molecular dynamics (MD) simulations of strongly charged, flexible polyelectrolyte chains under poor solvent conditions in a salt free solution. Structural properties of the chains and of the solutions are reported. By…
In systems such as block copolymer mesophases or physical gels formed by associating copolymers, the dynamical properties are often controlled by the extraction/association of a sticking group. We propose a description of the…
Using Molecular Dynamics simulations, we study the force-induced detachment of a coarse-grained model polymer chain from an adhesive substrate. One of the chain ends is thereby pulled at constant speed off the attractive substrate and the…
We introduce a class of ultra-light and ultra-stiff sandwich panels designed for use in photophoretic levitation applications and investigate their mechanical behavior using both computational analyses and micro-mechanical testing. The…
In this work, we study the mechanics of metamaterial sheets inspired by the pellicle of Euglenids. They are composed of interlocking elastic rods which can freely slide along their edges. We characterize the kinematics and the mechanics of…
Associative polymers with sticker-and-spacer architectures undergo phase transitions that combine phase separation and bond percolation. Here, we generalize mean-field models for bond percolation and extract effective sticker interaction…
We analyze structural and conformational properties in a simulated bead-spring model of a non-entangled, supercooled polymer melt. We explore the statics of the model via various structure factors, involving not only the monomers, but also…
The mechanical properties of a disordered heterogeneous medium depend, in general, on a complex interplay between multiple length scales. Connecting local interactions to macroscopic observables, such as stiffness or fracture, is thus…
Based on first-principles calculations, we study systematically the ideal tensile stress-strain relations of three monoatomic group-V monolayer two dimensional (2D) materials with buckled honeycomb lattices: blue phosphorene, arsenene, and…