Michael P. Howard
YOU?
Author Swipe
View article: Effects of skewing collision cells on transport properties in multiparticle collision dynamics simulations
Effects of skewing collision cells on transport properties in multiparticle collision dynamics simulations Open
Multiparticle collision dynamics (MPCD) is a mesoscale simulation technique that uses a simplified solvent to model hydrodynamic interactions. Rather than interact through pairwise forces, MPCD solvent particles undergo momentum-exchanging…
View article: Inverse design of drying-induced assembly of multicomponent colloidal-particle films using surrogate models
Inverse design of drying-induced assembly of multicomponent colloidal-particle films using surrogate models Open
The properties of films assembled by drying colloidal-particle suspensions depend sensitively on both the particles and the processing conditions, making them challenging to engineer. In this work, we develop and test an inverse-design str…
View article: Mesoscale particle-based simulations of flow in expansion-contraction microchannels at low Reynolds number
Mesoscale particle-based simulations of flow in expansion-contraction microchannels at low Reynolds number Open
We computationally study the flow of Newtonian fluids through sinusoidal expansion-contraction microchannels at low Reynolds number. We first use a perturbation method to analytically derive series solutions for the stream function and vol…
View article: Designing binary mixtures of colloidal particles with simple interactions that assemble complex crystals
Designing binary mixtures of colloidal particles with simple interactions that assemble complex crystals Open
Computational methods for designing interactions between colloidal particles that induce self-assembly have received much attention for their promise to discover tailored materials. However, it often remains a challenge to translate comput…
View article: Approximation of Anisotropic Pair Potentials Using Multivariate Interpolation
Approximation of Anisotropic Pair Potentials Using Multivariate Interpolation Open
The interaction between two particles with shape or interaction anisotropy can be modeled by using a pairwise potential energy function that depends on their relative position and orientation; however, this function is often challenging to…
View article: Exploring the role of hydrodynamic interactions in spherically-confined drying colloidal suspensions
Exploring the role of hydrodynamic interactions in spherically-confined drying colloidal suspensions Open
We study the distribution of colloidal particles confined in drying spherical droplets using both dynamic density functional theory (DDFT) and particle-based simulations. In particular, we focus on the advection-dominated regime typical of…
View article: Effects of ligand <i>vs.</i> linker on phase behavior and mechanical properties of nanoparticle gels
Effects of ligand <i>vs.</i> linker on phase behavior and mechanical properties of nanoparticle gels Open
Coarse-grained simulations reveal how flexibility, as an intrinsic property of linear polymers, regulates the mechanical properties of polymer-nanoparticle gels. This tunability follows a consistent trend across different association schem…
View article: Effects of Ligand vs. Linker on Phase Behavior and Mechanical Properties of Nanoparticle Gels
Effects of Ligand vs. Linker on Phase Behavior and Mechanical Properties of Nanoparticle Gels Open
Nanoparticle gels have attracted considerable attention due to their highly tunable properties. One strategy for producing nanoparticle gels involves using strong local attractions between polymeric molecules, such as DNA hybridization or …
View article: relentless: Transparent, reproducible molecular dynamics simulations for optimization
relentless: Transparent, reproducible molecular dynamics simulations for optimization Open
relentless is an open-source Python package that enables the optimization of objective functions computed using molecular dynamics simulations. It has a high-level, extensible interface for model parametrization; setting up, running, and a…
View article: Mesoscale simulations of diffusion and sedimentation in shape-anisotropic nanoparticle suspensions
Mesoscale simulations of diffusion and sedimentation in shape-anisotropic nanoparticle suspensions Open
We determine the long-time self-diffusion coefficient and sedimentation coefficient for suspensions of nanoparticles with anisotropic shapes (octahedra, cubes, tetrahedra, and spherocylinders) as a function of nanoparticle concentration us…
View article: Mesoscale simulations of diffusion and sedimentation in shape-anisotropic nanoparticle suspensions
Mesoscale simulations of diffusion and sedimentation in shape-anisotropic nanoparticle suspensions Open
We investigate the self-diffusion and sedimentation of suspensions of shape-anisotropic nanoparticles using a novel mesoscale model.
View article: Role of Strong Localized vs Weak Distributed Interactions in Disordered Protein Phase Separation
Role of Strong Localized vs Weak Distributed Interactions in Disordered Protein Phase Separation Open
Interaction strength and localization are critical parameters controlling the single-chain and condensed-state properties of intrinsically disordered proteins (IDPs). Here, we decipher these relationships using coarse-grained heteropolymer…
View article: Role of Strong Localized vs. Weak Distributed Interactions in Disordered Protein Phase Separation
Role of Strong Localized vs. Weak Distributed Interactions in Disordered Protein Phase Separation Open
Interaction strength and localization are critical parameters controlling the single-chain and condensed-state properties of intrinsically disordered proteins (IDPs). Here, we decipher these relationships using coarse-grained heteropolymer…
View article: Multiscale modeling of solute diffusion in triblock copolymer membranes
Multiscale modeling of solute diffusion in triblock copolymer membranes Open
We develop a multiscale simulation model for diffusion of solutes through porous triblock copolymer membranes. The approach combines two techniques: self-consistent field theory (SCFT) to predict the structure of the self-assembled, solvat…
View article: What is known about the association between Illness Perceptions and Mental Health in Children and Young People with Long-Term Health Conditions: A Scoping Review
What is known about the association between Illness Perceptions and Mental Health in Children and Young People with Long-Term Health Conditions: A Scoping Review Open
PhD students across the Universities of Bath, Bristol, Exeter, Plymouth, and the West of England
View article: Effect of Charge Distribution on the Dynamics of Polyampholytic Disordered Proteins
Effect of Charge Distribution on the Dynamics of Polyampholytic Disordered Proteins Open
The stability and physiological function of many biomolecular coacervates depend on the structure and dynamics of intrinsically disordered proteins (IDPs) that typically contain a significant fraction of charged residues. Although the effe…
View article: Theoretical and Experimental Considerations for Investigating Multicomponent Diffusion in Hydrated, Dense Polymer Membranes
Theoretical and Experimental Considerations for Investigating Multicomponent Diffusion in Hydrated, Dense Polymer Membranes Open
In many applications of hydrated, dense polymer membranes—including fuel cells, desalination, molecular separations, electrolyzers, and solar fuels devices—the membrane is challenged with aqueous streams that contain multiple solutes. The …
View article: Multiscale modeling of solute diffusion in triblock copolymer membranes
Multiscale modeling of solute diffusion in triblock copolymer membranes Open
We develop a multiscale simulation model for diffusion of solutes through porous triblock copolymer membranes. The approach combines two techniques: self-consistent field theory (SCFT) to predict the structure of the self-assembled, solvat…
View article: Dynamic density functional theory for drying colloidal suspensions: Comparison of hard-sphere free-energy functionals
Dynamic density functional theory for drying colloidal suspensions: Comparison of hard-sphere free-energy functionals Open
Dynamic density functional theory (DDFT) is a promising approach for predicting the structural evolution of a drying suspension containing one or more types of colloidal particles. The assumed free-energy functional is a key component of D…
View article: Effect of Charge Distribution on the Dynamics of Polyampholytic Disordered Proteins
Effect of Charge Distribution on the Dynamics of Polyampholytic Disordered Proteins Open
The stability and physiological function of many biomolecular coacervates depend on the structure and dynamics of intrinsically disordered proteins (IDPs) that typically contain a significant fraction of charged residues. Although the effe…
View article: Diffusion and sedimentation in colloidal suspensions using multiparticle collision dynamics with a discrete particle model
Diffusion and sedimentation in colloidal suspensions using multiparticle collision dynamics with a discrete particle model Open
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 discrete mesh model for the colloidal particles (MD+MPCD). We cov…
View article: Nanoparticle dynamics in semidilute polymer solutions: Rings versus linear chains
Nanoparticle dynamics in semidilute polymer solutions: Rings versus linear chains Open
We study the dynamics of nanoparticles in semidilute solutions of ring and linear polymers using hybrid molecular dynamics–multiparticle collision dynamics simulations. The dynamics of the monomers, the polymer centers-of-mass, and the nan…
View article: Erratum: “Note: Smooth torsional potentials for degenerate dihedral angles” [J. Chem. Phys. 146, 226101 (2017)]
Erratum: “Note: Smooth torsional potentials for degenerate dihedral angles” [J. Chem. Phys. 146, 226101 (2017)] Open
First Page
View article: Assembly of Linked Nanocrystal Colloids by Reversible Covalent Bonds
Assembly of Linked Nanocrystal Colloids by Reversible Covalent Bonds Open
The\nuse of dynamically bonded molecules designed to reversibly\nlink solvent-dispersed nanocrystals (NCs) is a promising strategy\nto form colloidal assemblies with controlled structures and macroscopic\nproperties. In this work, tin-dope…
View article: Assembly of Linked Nanocrystal Colloids by Reversible Covalent Bonds
Assembly of Linked Nanocrystal Colloids by Reversible Covalent Bonds Open
The use of dynamically bonding molecules designed to reversibly link solvent-dispersed nanocrystals (NCs) is a promising strategy to form colloidal assemblies with controlled structure and macroscopic properties. In this work, tin-doped in…
View article: Stability of force-driven shear flows in nonequilibrium molecular simulations with periodic boundaries
Stability of force-driven shear flows in nonequilibrium molecular simulations with periodic boundaries Open
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 …
View article: Universal Gelation of Metal Oxide Nanocrystals via Depletion Attractions
Universal Gelation of Metal Oxide Nanocrystals via Depletion Attractions Open
Nanocrystal gelation provides a powerful framework to translate nanoscale properties into bulk materials and to engineer emergent properties through the assembled microstructure. However, many established gelation strategies rely on chemic…
View article: Influence of pore morphology on the diffusion of water in triblock copolymer membranes
Influence of pore morphology on the diffusion of water in triblock copolymer membranes Open
Understanding the transport properties of water in self-assembled block copolymer morphologies is important for furthering the use of such materials as water-purifying membranes. In this study, we used coarse-grained dissipative particle d…
View article: Structure and phase behavior of polymer-linked colloidal gels
Structure and phase behavior of polymer-linked colloidal gels Open
Low-density “equilibrium” gels that consist of a percolated, kinetically arrested network of colloidal particles and are resilient to aging can be fabricated by restricting the number of effective bonds that form between the colloids. Vale…