Ulsan National Institute of Science and Technology · Chemical Engineering
Professor Chunggi Baig's research lab specializes in computational materials science and molecular dynamics simulations, focusing on the design and characterization of advanced functional materials inspired by biological systems. The lab investigates hierarchical and gradient-structured materials—particularly for applications in flexible electronics, tactile sensing, and antifouling coatings—by leveraging nonequilibrium molecular dynamics to understand complex rheological and mechanical behaviors at the molecular level. Key research directions include the development of bioinspired electronic skins, stress and electron transfer control in gradient materials, and the synthesis and simulation of stimuli-responsive polymers such as PEG-based block copolymers with enhanced surface properties.
Figures are computed from collected data and may differ slightly.
The gradient stiffness between stiff epidermis and soft dermis with interlocked microridge structures in human skin induces effective stress transmission to underlying mechanoreceptors for enhanced tactile sensing. Inspired by skin structure and function, we fabricate hierarchical nanoporous and interlocked microridge structured polymers with gradient stiffness for spacer-free, ultrathin, and highly sensitive triboelectric sensors (TESs). The skin-inspired hierarchical polymers with gradient ela
Hierarchical and gradient structures in biological systems with special mechanical properties have inspired innovations in materials design for construction and mechanical applications. Analogous to the control of stress transfer in gradient mechanical structures, the control of electron transfer in gradient electrical structures should enable the development of high-performance electronics. This paper demonstrates a high performance electronic skin (e-skin) via the simultaneous control of tacti
We present detailed results about the structural, conformational, rheo-optical, and topological properties of an entangled of C400H802 linear polyethylene (PE) melt over a wide range of shear rates (covering both the linear and the highly nonlinear viscoelastic regimes) from direct nonequilibrium molecular dynamics (NEMD) simulations of a large system containing 192 chains (corresponding to 79200 interacting atomistic units). We discuss results for (i) the probability distribution of the mean-sq
We present nonequilibrium molecular dynamics simulations of planar elongational flow (PEF) by an algorithm proposed by Tuckerman et al. [J. Chem. Phys. 106, 5615 (1997)] and theoretically elaborated by Edwards and Dressler [J. Non-Newtonian, Fluid Mech. 96, 163 (2001)], which we shall call the proper-SLLOD algorithm, or p-SLLOD for short. [For background on names of algorithms see W. G. Hoover, D. J. Evans, R. B. Hickman, A. J. C. Ladd, W. T. Ashurst, and B. Moran, Phys. Rev. A 22, 1690 (1980) a
Poly(ethylene glycol) (PEG) has attracted significant interest because of its superior antifouling properties, water solubility, and biocompatibility. However, the translation of its antifouling properties onto target surfaces has been challenging because of its limited functionality. Herein, the superior antifouling properties of PEG-based block copolyethers functionalized with catechol, a mussel-inspired, versatile moiety for coating surfaces, were evaluated within a framework of polyethers ex
We report for the first time rheological and structural properties of liquid decane, hexadecane, and tetracosane using nonequilibrium molecular-dynamics (NEMD) simulations under planar elongational flow (PEF). The underlying NEMD algorithm employed is the so-called p-SLLOD algorithm [C. Baig, B. J. Edwards, D. J. Keffer, and H. D. Cochran, J. Chem. Phys. 122, 114103 (2005)]. Two elongational viscosities are measured, and they are shown not to be equal to each other, indicating two independent vi
We present various rheological and structural properties of three polyethylene liquids, C50H102, C78H158, and C128H258, using nonequilibrium molecular dynamics simulations of planar elongational flow. All three melts display tension-thinning behavior of both elongational viscosities, eta1 and eta2. This tension thinning appears to follow the power law with respect to the elongation rate, i.e., eta approximately epsilon(b), where the exponent b is shown to be approximately -0.4 for eta1 and eta2.
State-of-the-art tube models for the dynamics of entangled polymer melts are usually validated on the basis of the agreement of their predictions for the linear viscoelastic properties (LVE data) of the system against experimentally measured data. We present here a more direct and fundamental test of these models based on their comparison against molecular dynamics (MD) simulation data for the dynamics of primitive paths (PPs) in the system under study. More precisely, we show how one can take a
We present detailed results on the effect of chain branching on the topological properties of entangled polymer melts via an advanced connectivity-altering Monte Carlo (MC) algorithm. Eleven representative model linear, short-chain branched (SCB), and long-chain branched (LCB) polyethylene (PE) melts were employed, based on the total chain length and/or the longest linear chain dimension. Directly analyzing the entanglement [or the primitive path (PP)] network of the system via the Z-code, we qu
A detailed quantitative analysis on the validity of a coarse-grained (CG) model for nonequilibrium polymeric liquids under flow was reported. The significant features of CG model included the asymptotic behavior of c̃ xx displayed by the atomistic model attributed to finite chain extensibility due to the strong bond-stretching and bond-bending interactions between atoms behind the chain and the chain rotation occurred in shear flow. The large chain deformations exhibited in the CG m
We study dynamics in bidisperse melts of linear cis-1,4-polybutadiene composed of probe and matrix chains at the level of the segment survival probability function ψ(s,t) which is computed directly in the course of long atomistic molecular dynamics simulations [Stephanou et al. J. Chem. Phys. 2010, 132, 124904]. By controlling precisely the matrix chain length and composition, the effect of contour length fluctuations (CLFs) and constraint release (CR) on melt dynamics is quantified. Our study s
We present a powerful connectivity-altering Monte Carlo (MC) algorithm for simulating atomistically detailed models of long- and short-chain branched polymers. Based on a mix of advanced and simple moves, the algorithm allows the robust simulation of chain systems with a variety of molecular architectures: H-shaped, A3AA3 multiarm (pom-pom), and short-chain branched (SCB) ones. For the H-shaped and A3AA3 architectures (A denotes the backbone and A the arm), in particular, the recently developed
We present a powerful framework for computing the viscoelastic properties of polymer melts based on an efficient coupling of two different atomistic models: the first is represented by the nonequilibrium molecular dynamics method and is considered as the microscale model. The second is represented by a Monte Carlo (MC) method in an expanded statistical ensemble and is free from any long time scale constraints. Guided by recent developments in nonequilibrium thermodynamics, the expanded ensemble
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