相关论文: Modelling Polymerization-Induced Self Assembly (PI…
The matrix formation associated to high-order discretizations is known to be numerically demanding. Based on the existing procedure of interpolation and lookup, we design a multiscale assembly procedure to reduce the exorbitant assembly…
A physics-based analytical model describing the phase transition from crystalline to conformationally disordered (condis) crystalline phase is developed. In the model, the free energy is written as a function of temperature and the lattice…
We study a class of dynamically constructed point processes in which at every step a new point (particle) is added to the current configuration with a distribution depending on the local structure around a uniformly chosen particle. This…
Molecular dynamics simulations were performed for a polymer melt. In quiescent states, the inter-chain interaction energy supported by each particle takes relatively large values persistently for long times if the particle is close to an…
The production of sequence-specific copolymers using copolymer templates is fundamental to the synthesis of complex biological molecules and is a promising framework for the synthesis of synthetic chemical complexes. Unlike the…
We use computer simulations to study a model, first proposed by Wales [1], for the reversible and monodisperse self-assembly of simple icosahedral virus capsid structures. The success and efficiency of assembly as a function of…
This paper addresses the numerical simulation of self-piercing rivetting processes to join fibre reinforced polymers and sheet metals. Special emphasis is placed on the modelling of the deformation and failure behaviour of the composite…
A hierarchical parallelization has been implemented in a new unified code PIMD-SMASH for ab initio simulation where the replicas and the Born-Oppenheimer forces are parallelized. It is demonstrated that ab initio path integral molecular…
Using Monte Carlo simulations, we investigate the self-assembly of model nanoparticles inside a matrix of model equilibrium polymers (or matrix of Wormlike micelles) as a function of the polymeric matrix density and the excluded volume…
We report many different nano-structures which are formed when model nano-particles of different sizes (diameter {\sigma} n ) are allowed to aggregate in a background matrix of semi-flexible self assembled polymeric worm like micellar…
We computationally studied the phase behavior and dynamics of binary mixtures of active particles, where each 'species' had distinct activities leading to distinct velocities, fast and slow. We obtained phase diagrams demonstrating…
Processing-in-memory (PIM) has shown extraordinary potential in accelerating neural networks. To evaluate the performance of PIM accelerators, we present an ISA-based simulation framework including a dedicated ISA targeting neural networks…
We present computer simulations of a realistic model of microgels. Unlike the regular network frameworks usually assumed in the simulation literature, we model and simulate a realistic and efficient synthesis route, mimicking cross-linking…
We investigate the phase behaviour of random copolymers melts via large scale Monte Carlo simulations. We observe macrophase separation into A and B--rich phases as predicted by mean field theory only for systems with a very large…
We establish a complete picture of condensation in the inclusion process in the thermodynamic limit with vanishing diffusion, covering all scaling regimes of the diffusion parameter and including large deviation results for the maximum…
We investigate the collective dynamics of self-propelled droplets, confined in a one dimensional micro-fluidic channel. On one hand, neighboring droplets align and form large trains of droplets moving in the same direction. On the other…
Nonequilibrium molecular dynamics simulations are used to study the shear thinning behavior of immiscible symmetric polymer blends. The phase separated polymers are subjected to a simple shear flow imposed by moving a wall parallel to the…
We employ Monte Carlo simulations to investigate the self-assembly of patchy colloidal dumbbells interacting via a modified Kern-Frenkel potential by probing the system concentration and dumbbell shape. We consider dumbbells consisting of…
We report a numerical simulation of the phase diagram of a simple model for membrane proteins constrained to move in a plane. In analogy with the corresponding three dimensional models, the liquid-gas transition becomes metastable as the…
Reactions at a strongly segregated interface of a symmetric binary polymer blend are investigated via Monte Carlo simulations. End functionalized homopolymers of different species interact at the interface instantaneously and irreversibly…