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Researcher profile

Changwoo Do

Changwoo Do contributes to research discovery and scholarly infrastructure.

ResearcherAffiliation not importedOpen to collaborate
cond-mat.softphysics.chem-phArtificial Intelligencephysics.ins-det

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Published work

5 published item(s)

preprint2026arXiv

ColPackAgent: Agent-Skill-Guided Hard-Particle Monte Carlo Workflows for Colloidal Packing

We introduce ColPackAgent, an agent framework that autonomously runs Monte Carlo simulations of colloidal packing through a Model Context Protocol (MCP) tool server and an agent skill, whether as a standalone agent or inside an existing agent system. By harnessing the MCP server and agent skill, ColPackAgent executes a structured workflow for colloidal packing simulations, which are central to studies of phase behavior, self-assembly, and materials design. Without dedicated simulation tools and workflow instructions, general-purpose Large Language Model (LLM) agents tend to describe such workflows rather than execute them reliably. The MCP server exposes a custom-built colpack Python package that wraps HOOMD-blue hard-particle Monte Carlo, and the skill encodes a four-stage workflow contract. ColPackAgent can carry out the workflow interactively with human feedback, autonomously from an end-to-end prompt, or as autoresearch following a provided program file. We demonstrate the system in different modes with several colloidal packing simulation examples such as cube particles in 3D, a binary system of disks and capsules in 2D, and the 2D hard-disk freezing transition using autoresearch. We also compare model performance on this workflow across a panel of LLMs with 17 stage-specific prompts. This benchmark provides a stage-level check of how reliably different models follow the setup, planning, and analysis workflow. Together, these results show that pairing a domain Python package with MCP tools and a portable agent skill provides a practical route for turning a simulation toolkit into an agent-assisted research workflow.

0 citations0 reviewsNo code linkedOpen access
preprint2014arXiv

Corrections for the Geometric Distortion of the Tube Detectors on SANS Instruments at ORNL

The small-angle neutron scattering instruments at the Oak Ridge National Laboratory High Flux Isotope Reactor recently upgraded the area detectors from the large, single volume crossed-wire detectors originally installed to staggered arrays of linear position-sensitive detectors, based on the design used on the EQ-SANS instrument at ORNL Spallation Neutron Source. The specific geometry of the LPSD array requires that approaches to data reduction traditionally employed be modified. Here, two methods for correcting the geometric distortion produced by the LPSD array are presented and compared. The first method applies a correction derived from a detector sensitivity measurement performed using the same configuration as the samples are measured. In the second method presented here, a solid angle correction derived for the LPSDs is applied to data collected in any instrument configuration during the data reduction process in conjunction with a detector sensitivity measurement collected at a sufficiently long camera length where the geometric distortions are negligible. Both methods produce consistent results and yield a maximum deviation of corrected data from isotropic scattering samples of less than 0.05 for momentum transfers up to a maximum of 0.8 A-1. The results are broadly applicable to any SANS instrument employing LPSD array detectors, which will be increasingly common as instruments having higher incident flux are constructed at various neutron scattering facilities around the world.

0 citations0 reviewsNo code linkedOpen access
preprint2014arXiv

Dynamical Crossover in Soft Colloids below the Overlap Concentration

The dynamics of soft colloids in solutions is characterized by internal collective motion as well as center-of-mass diffusion. Using neutron scattering we demonstrate that the competition between the relaxation processes associated with these two degrees of freedom results in strong dependence of dynamics and structure on colloid concentration, c, even well below the overlap concentration c*. We show that concurrent with increasing inter-particle collisions, substantial structural dehydration and slowing-down of internal dynamics occur before geometrically defined colloidal overlap develops. While previous experiments have shown that the average size of soft colloids changes very little below c*, we find a marked change in both the internal structure and internal dynamics with concentration. The competition between these two relaxation processes gives rise to a new dynamically-defined dilute threshold concentration well below c*.

0 citations0 reviewsNo code linkedOpen access
preprint2014arXiv

Influence of Molecular Solvation on the Conformation of Star Polymers

We have used neutron scattering to investigate the influence of concentration on the conformation of a star polymer. By varying the contrast between the solvent and isotopically labeled stars, we obtain the distributions of polymer and solvent within a star polymer from analysis of scattering data. A correlation between the local desolvation and the inward folding of star branches is discovered. From the perspective of thermodynamics, we find an analogy between the mechanism of polymer localization driven by solvent depletion and that of the hydrophobic collapse of polymers in solutions.

0 citations0 reviewsNo code linkedOpen access
preprint2014arXiv

Scattering from Star Polymers including Excluded Volume Effects

In this work we present a new model for the form factor of a star polymer consisting of self-avoiding branches. This new model incorporates excluded volume effects and is derived from the two point correlation function for a star polymer.. We compare this model to small angle neutron scattering (SANS) measurements from polystyrene (PS) stars immersed in a good solvent, tetrahydrofuran (THF). It is shown that this model provides a good description of the scattering signature originating from the excluded volume effect and it explicitly elucidates the connection between the global conformation of a star polymer and the local stiffness of its constituent branch.

0 citations0 reviewsNo code linkedOpen access