## About

36

Publications

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Introduction

A. Statt currently works at the Department of Chemical and Biological Engineering, Princeton University. A. does research in Thermodynamics, Condensed Matter Physics and Computational Physics.

Additional affiliations

November 2019 - present

September 2014 - January 2015

July 2012 - October 2015

## Publications

Publications (36)

Self-assembly of dilute sequence-defined macromolecules is a complex phenomenon in which the local arrangement of chemical moieties leads to the formation of a long-range structure. The dependence of this structure on the sequence necessarily implies that a mapping between the two exists, yet it has been difficult to model so far. Predicting the ag...

Self-assembly of dilute sequence-defined macromolecules is a complex phenomenon in which the local arrangement of chemical moieties can lead to the formation of long-range structure. The dependence of this structure on the sequence necessarily implies that a mapping between the two exists, yet it has been difficult to model so far. Predicting the a...

Force-driven chemical reactions have emerged as an attractive platform for diverse applications in polymeric materials. However, the network topologies necessary for efficiently transducing macroscopic forces to the molecular scale are not well-understood. In this work, we use coarse-grained molecular dynamics simulations to investigate the impact...

We apply a recently developed unsupervised machine learning scheme for local environments [Reinhart, Comput. Mater. Sci., 2021, 196, 110511] to characterize large-scale, disordered aggregates formed by sequence-defined macromolecules. This method provides new insight into the structure of these disordered, dilute aggregates, which has proven diffic...

We apply a recently developed unsupervised machine learning scheme for local atomic environments ~\cite{Reinhart2021} to characterize large-scale, disordered aggregates formed by sequence-defined macromolecules. This method provides new insight into the structure of these disordered, dilute aggregates, which has proven difficult to understand using...

We analyze the hydrodynamic stability of force-driven parallel shear flows in nonequilibrium molecular simulations with three-dimensional periodic boundary conditions. We show that flows simulated in this way can be linearly unstable, and we derive an expression for the critical Reynolds number as a function of the geometric aspect ratio of the sim...

Phase separation of intrinsically disordered proteins is important for the formation of membraneless organelles or biomolecular condensates, which play key roles in the regulation of biochemical processes within cells. In this work, we investigated the phase separation of different sequences of a coarse-grained model for intrinsically disordered pr...

Phase separation of intrinsically disordered proteins is important for the formation of membraneless organelles, or biomolecular condensates, which play key roles in the regulation of biochemical processes within cells. In this work, we investigated the phase separation of different sequences of a coarse-grained model for intrinsically disordered p...

Unidirectional shear flow in a spatially periodic domain is shown to be linearly unstable with respect to both the Reynolds number and the domain aspect ratio. This finding is confirmed by computer simulations, and a simple stability condition is derived. Periodic Couette and Poiseuille flows are unstable at Reynolds numbers two orders of magnitude...

We combine state-of-the art synthesis, simulations , and physical experiments to explore the tunable, responsive character of telechelic star polymers as models for soft patchy particles. We focus on the simplest possible system: a star comprising three asymmetric block copolymer arms with solvophilic inner and solvophobic outer blocks. Our dilute...

We present an algorithm for neighbor search in molecular simulations on graphics processing units (GPUs) based on bounding volume hierarchies (BVHs). The BVH is compressed into a low-precision, quantized representation to increase the BVH traversal speed compared to a previous implementation. We find that neighbor search using the quantized BVH is...

We simulated two particle-based fluid models, namely multiparticle collision dynamics and dissipative particle dynamics, under shear using reverse nonequilibrium simulations (RNES). In cubic periodic simulation boxes, the expected shear flow profile for a Newtonian fluid developed, consistent with the fluid viscosities. However, unexpected secondar...

We present an algorithm for neighbor search in molecular simulations on graphics processing units (GPUs) based on bounding volume hierarchies (BVHs). The BVH is compressed into a low-precision, quantized representation to increase the BVH traversal speed compared to a previous implementation. We find that neighbor search using the quantized BVH is...

We simulated two particle-based fluid models, namely multiparticle collision dynamics and dissipative particle dynamics, under shear using reverse nonequilibrium simulations (RNES). In cubic periodic simulation boxes, the expected shear flow profile for a Newtonian fluid developed, consistent with the fluid viscosities. However, unexpected secondar...

A recently developed method where one analyses the finite size effects associated with liquid–solid phase equilibria including vapour–crystal coexistence is briefly reviewed. It is shown that the estimation of the chemical potential of the vapour surrounding the crystal as function of the crystal volume yields information on the bulk coexistence co...

Nonequilibrium molecular dynamics simulations are used to investigate the influence of hydrodynamic interactions on vertical segregation (stratification) in drying mixtures of long and short polymer chains. In agreement with previous computer simulations and theoretical modeling, the short polymers stratify on top of the long polymers at the top of...

Molecular dynamic simulations are used to investigate the structural effects of treating a glassy polymer thin film with solvents of varying quality and subsequently evaporating the solvent. Both a monodisperse film and a polydisperse film are studied for poor to good solvent conditions, including the limit in which the polymer film is fully dissol...

Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations typically pose a computational bottleneck, which we investigate in detail in this study. We find that it is preferab...

A general method is proposed for smoothing torsional potentials when the dihedral angle becomes undefined.

Monte Carlo simulations of crystal nuclei coexisting with the fluid phase in thermal equilibrium in finite volumes are presented and analyzed, for fluid densities from dense melts to the vapor. Generalizing the lever-rule for two-phase coexistence in the canonical ensemble to finite volume, "measurements" of the nucleus volume together with the pre...

For binary fluid mixtures of spherical particles in which the two species are sufficiently different in size, the dominant wavelength of oscillations of the pair correlation functions is predicted to change from roughly the diameter of the large species to that of the small species along a sharp crossover line in the phase diagram [C. Grodon, M. Di...

When a crystal nucleus is surrounded by coexisting fluid in a finite volume in thermal equilibrium, the thermodynamic properties of the fluid (density, pressure, chemical potential) are uniquely related to the surface excess free energy of the nucleus. Using a model for weakly attractive soft colloidal particles, it is shown that this surface exces...

Nucleation rates for homogeneous nucleation are commonly estimated in terms of an Arrhenius law involving the nucleation barrier, written in terms of a competition of the contribution in surface free energy of the nucleus and the free energy gain proportional to the nucleus volume. For crystal nuclei this “classical nucleation theory” is hampered b...

As a model for a suspension of hard-sphere like colloidal particles where
small nonadsorbing dissolved polymers create a depletion attraction, we
introduce an effective colloid-colloid potential closely related to the
Asakura-Oosawa model but that does not have any discontinuities. In
simulations, this model straightforwardly allows the calculation...

Charged colloids can behave as Yukawa systems, with similar phase behaviour.
Using particle- resolved studies, we consider a system with an unusually long
Debye screening length which forms crystals at low colloid volume fraction
{\phi} ~ 0.01. We quantitatively compare this system with the Yukawa model and
find that its freezing point is compatibl...

A fluid in equilibrium in a finite volume $V$ with particle number $N$ at a
density $\rho = N/V$ exceeding the onset density $\rho_f $ of freezing may
exhibit phase coexistence between a crystalline nucleus and surrounding fluid.
Using a method suitable for the estimation of the chemical potential of dense
fluids we obtain the excess free energy du...

The interfacial tension between coexisting phases of a material is an important parameter in the description of many phenomena such as crystallization, and even today its accurate measurement remains difficult. We have studied logarithmic finite-size corrections in the determination of the interfacial tension with large scale Monte Carlo simulation...

In many colloidal suspensions, the micrometer-sized particles behave like hard spheres, but when non-adsorbing polymers are added to the solution a depletion attraction (of entropic origin) is created. Since 60 years the Asakura-Oosawa model, which simply describes the polymers as ideal soft spheres, is an archetypical description for the statistic...

A mini-review of the classical theory of heterogeneous nucleation at planar walls is given, and tests by Monte Carlo simulations for simple models of colloidal suspensions exhibiting a fluid-solid transition are described. This theory (due to Turnbull) assumes sphere-cap-shaped "sessile" droplets at the substrate, and the nucleation barrier that ap...

Using computer simulations, colloidal systems in different external
fields are investigated. Colloid-polymer mixtures, described in terms of
the Asakura-Oosawa (AO) model, are considered under strong confinement.
Both in cylindrical and spherical confinement, the demixing transition
of the three-dimensional AO model is rounded and, using Monte Carl...

Phase transitions in finite systems are rounded and shifted and affected by boundary effects due to the surface of the system. This interplay of finite size and surface effects for fluids confined inside of a sphere of radius R is studied by a phenomenological theory and Monte Carlo simulations of a model for colloid-polymer mixtures. For this syst...

Colloid polymer mixtures exhibit vapor-liquid like and liquid-solid like phase transitions in bulk suspensions, and are well-suited model systems to explore confinement effects on these phase transitions. Static aspects of these phenomena are studied by large-scale Monte Carlo simulations, including novel “ensemble switch” methods to estimate exces...

We demonstrate for the Asakura-Oosawa model and an extension of this model that uses continuous rather than hard potentials, how wetting properties at walls can be easily controlled. By increasing the interaction range of the repulsive wall potential acting on the colloids (while keeping the polymer-wall interactions constant) polymers begin to sub...