Related papers: Solvent-induced morphological transitions in metha…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
The effective quasistatic conductivity of composite polymeric electrolytes is studied in terms of a hard-core--penetrable-layer model. Used to incorporate the interface phenomena (such as amorphization of the polymer matrix around filler…
The kinetic paths of structural evolution and formation of block copolymer (BCP) particles are explored using dynamic self-consistent field theory (DSCFT). It is shown that the process-directed self-assembly of BCP immersed in a poor…
Co-assembly of inorganic nanoparticles (NPs) and nanostructured polymer matrix represents an intricate interplay of enthalpic or entropic forces. Particle size largely affects the phase behavior of the nanocomposite. Theoretical studies…
Phase separation of multicomponent liquid mixtures plays an integral part in many processes ranging from industry to cellular biology. In many cases the morphology of coexisting phases is crucially linked to the function of the separated…
Complexation of polymers at liquid interfaces is an emerging technique to produce all-liquid printable and self-healing devices and membranes. It is crucial to control the assembly process but the mechanisms at play remain unclear. Using…
This paper presents an experimental investigation on pattern formation and evolution in bilayered tubular organs using swelling deformation of polydimethylsiloxane (PDMS) and aims at supplying a thorough comparison with theoretical and…
Boron phosphide (BP) is a (super)hard semiconductor constituted of light elements, which is promising for high demand applications at extreme conditions. The behavior of BP at high temperatures and pressures is of special interest but is…
Using Langevin dynamics complemented by Wang-Landau Monte Carlo simulations, we study the phase behavior of single and multiple semiflexible polymer chains in solution under poor-solvent conditions. In the case of a single chain, we obtain…
We report the results from a computational study of the self-assembly of amphiphilic ditethered nanospheres using molecular simulation. We explore the phase behavior as a function of nanosphere diameter, interaction strength, and…
Understanding polymorph selection in atomic and molecular systems and its control through thermodynamic conditions and external factors (such as seed characteristics) is fundamental to the design of targeted materials and holds great…
Hierarchical materials in the natural world are often made through the self-assembly of amphiphilic molecules. Achieving similar structural complexity in synthetic materials requires understanding how various molecular parameters affect…
Mean spherical approximation (MSA), second-order Barker-Henderson (BH) perturbation theory and thermodynamic perturbation theory (TPT) for associating fluids in combination with BH perturbation theory are applied to the study of the…
We extend our previous work on monolayers of uniaxial particles [J. Chem. Phys. 140, 204906 (2014)] to study the effect of particle biaxiality on the phase behavior of liquid-crystal monolayers. Particles are modelled as board-like hard…
The recently developed refractory multi-principle element alloy (MPEA), AlMo$_{0.5}$NbTa$_{0.5}$TiZr, shows an interesting microstructure with cuboidal precipitates of a disordered phase (${\beta}$, bcc) coherently embedded in an ordered…
Van der Waals In$_2$Se$_3$ has garnered significant attention due to its unique properties and wide applications associated with its rich polymorphs and polymorphic phase transitions. Despite extensive studies, the vast complex polymorphic…
Reduced dimensionality leads to emergent phenomena in quantum materials and there is a need for accelerated materials discovery of nanoscale quantum materials in reduced dimensions. Thermomechanical nanomolding is a rapid synthesis method…
Brownian Dynamics is used to study self-assembly in a hybrid system of istotropic particles (IPs), combined with anisotropic building blocks that represent special "designer particles". Those are modeled as spherical patchy particles (PPs)…
Colloidal building blocks with re-configurable shapes and dynamic interactions can exhibit unusual self-assembly behaviors and pathways. In this work, we consider the phase behavior of colloids coated with surface-mobile polymer brushes…
Self-assemblies, structured via nanoparticles, show promise as materials for advanced applications, like photonic devices, electrochemical energy storage units and catalysis support. Despite observing diverse morphologies, a comprehensive…