71 citations · 292 across the 22 of their papers we have counts for
24 papers · 1 filter
Controlling Porosity in Supraparticles Composed of Colloidal Rods and Spheres
Kritika Kritika, Michael P. Howard, Arash Nikoubashman
Supraparticles (SPs) are assemblies of colloidal particles whose properties can be tuned by modifying the chemistry, shape, and size of the colloidal particles as well as their arr…
Accurate coarse-graining of small organic molecules in melts and thin films using density-dependent potentials
Sayan Dutta, Maria C. Lesniewski, Muhammad Nawaz Qaisrani +3
Conjugated organic molecules play a central role in a wide range of optoelectronic devices, including organic light-emitting diodes, organic field-effect transistors, and organic s…
Cation accumulation drives the preferential partitioning of DNA in an aqueous two-phase system
Hiroki Sakuta, Yuki Akamine, Akari Kamo +4
Mixtures of polyethylene glycol (PEG) and dextran (Dex) represent a widely used class of aqueous two-phase systems (ATPS), with applications ranging from the purification of variou…
Exploring the role of hydrodynamic interactions in spherically-confined drying colloidal suspensions
Mayukh Kundu, Kritika Kritika, Yashraj M. Wani +2
We study the distribution of colloidal particles confined in drying spherical droplets using both dynamic density functional theory (DDFT) and particle-based simulations. In partic…
Mesoscale simulations of diffusion and sedimentation in shape-anisotropic nanoparticle suspensions
Yashraj M. Wani, Penelope Grace Kovakas, Arash Nikoubashman +1
We determine the long-time self-diffusion coefficient and sedimentation coefficient for suspensions of nanoparticles with anisotropic shapes (octahedra, cubes, tetrahedra, and sphe…
Simulations of Thin Polymer Films on Flat and Curved Substrates
Gabriel Catalini, Nicolás A. García, Daniel A. Vega +1
We report molecular dynamics simulation results on the equilibrium properties of polymer thin films adsorbed onto flat and curved substrates. We first systematically determine the…
Structure Formation of Amphiphilic Nanocubes at Rest and Under Shear
Takahiro Yokoyama, Yusei Kobayashi, Noriyoshi Arai +1
We investigate the self-assembly of amphiphilic nanocubes under rest and shear using molecular dynamics (MD) simulations and kinetic Monte Carlo (KMC) calculations. These particles…
Viscosity of flexible and semiflexible ring melts -- molecular origins and flow-induced segregation
Ranajay Datta, Fabian Berressem, Friederike Schmid +2
We investigate with numerical simulations the molecular origin of viscosity in melts of flexible and semiflexible oligomer rings in comparison to corresponding systems with linear…
Cell-sized confinements alter molecular diffusion in concentrated polymer solutions due to length-dependent wetting of polymers
Yuki Kanakubo, Chiho Watanabe, Johtaro Yamamoto +3
Living cells are characterized by the micrometric confinement of various macromolecules at high concentrations. Using droplets containing binary polymer blends as artificial cells,…
Confinement-induced fractionation and liquid-liquid phase separation of polymer mixtures
Arash Nikoubashman, Miho Yanagisawa
The formation of (bio)molecular condensates via liquid-liquid phase separation in cells has received increasing attention, as these coacervates play important functional and regula…
Wetting transitions of polymer solutions: Effects of chain length and chain stiffness
Jiarul Midya, Sergei A. Egorov, Kurt Binder +1
Wetting and drying phenomena are studied for flexible and semiflexible polymer solutions via coarse-grained molecular dynamics simulations and density functional theory calculation…
Diffusion and sedimentation in colloidal suspensions using multiparticle collision dynamics with a discrete particle model
Yashraj M. Wani, Penelope Grace Kovakas, Arash Nikoubashman +1
We study self-diffusion and sedimentation in colloidal suspensions of nearly-hard spheres using the multiparticle collision dynamics simulation method for the solvent with a discre…
Entropic Unmixing in Nematic Blends of Semiflexible Polymers
Andrey Milchev, Sergei A. Egorov, Jiarul Midya +2
Binary mixtures of semiflexible polymers with the same chain length but different persistence lengths separate into two coexisting different nematic phases when the osmotic pressur…
Stratification of polymer mixtures in drying droplets: hydrodynamics and diffusion
Michael P. Howard, Arash Nikoubashman
We study the evaporation-induced stratification of a mixture of short and long polymer chains in a drying droplet using molecular simulations. We systematically investigate the eff…
BoltzmaNN: Predicting effective pair potentials and equations of state using neural networks
Fabian Berressem, Arash Nikoubashman
Neural networks (NNs) are employed to predict equations of state from a given isotropic pair potential using the virial expansion of the pressure. The NNs are trained with data fro…
Phase behavior of flexible and semiflexible polymers in solvents of varying quality
Jiarul Midya, Sergei A. Egorov, Kurt Binder +1
The interplay of nematic order and phase separation in solutions of semiflexible polymers in solvents of variable quality is investigated by density functional theory (DFT) and mol…
Transport coefficients of self-propelled particles. II. Numerics for vorticity fluctuations and the reverse perturbation method
Arash Nikoubashman, Thomas Ihle
In Part I of this two-part series, the reverse perturbation method for shearing simple liquids [Phys. Rev. E 59, 4894 (1999)] was extended to systems of interacting particles with…
Transport coefficients of self-propelled particles: Reverse perturbations and transverse current correlations
Arash Nikoubashman, Thomas Ihle
The reverse perturbation method [Phys. Rev. E 59, 4894 (1999)] for shearing simple liquids and measuring their viscosity is extended to the Vicsek-model (VM) of active particles [P…
Modeling hydrodynamic interactions in soft materials with multiparticle collision dynamics
Michael P. Howard, Arash Nikoubashman, Jeremy C. Palmer
Multiparticle collision dynamics (MPCD) is a flexible and robust mesoscale computational technique for simulating solvent-mediated hydrodynamic interactions in soft materials. Here…
The smectic phase in semiflexible polymer materials: A large scale Molecular Dynamics study
Andrey Milchev, Arash Nikoubashman, Kurt Binder
Semiflexible polymers in concentrated lyotropic solution are studied within a bead-spring model by molecular dynamics simulations, focusing on the emergence of a smectic A phase an…
Cross-stream migration of a Brownian droplet in a polymer solution under Poiseuille flow
Michael P. Howard, Thomas M. Truskett, Arash Nikoubashman
The migration of a Brownian fluid droplet in a parallel-plate microchannel was investigated using dissipative particle dynamics computer simulations. In a Newtonian solvent, the dr…
Efficient mesoscale hydrodynamics: multiparticle collision dynamics with massively parallel GPU acceleration
Michael P. Howard, Athanassios Z. Panagiotopoulos, Arash Nikoubashman
We present an efficient open-source implementation of the multiparticle collision dynamics (MPCD) algorithm that scales to run on hundreds of graphics processing units (GPUs). We e…
Coupling of nanoparticle dynamics to polymer center-of-mass motion in semidilute polymer solutions
Renjie Chen, Ryan Poling-Skutvik, Arash Nikoubashman +3
We investigate the dynamics of nanoparticles in semidilute polymer solutions when the nanoparticles are comparably sized to the polymer coils using explicit- and implicit-solvent s…
On the applicability of density dependent effective interactions in cluster-forming systems
Marta Montes-Saralegui, Gerhard Kahl, Arash Nikoubashman
We systematically studied the validity and transferability of effective, coarse-grained, pair potentials in ultrasoft colloidal systems. We focused on amphiphilic dendrimers, macro…