arXiv subjects

Madhu Priya

Publications and source records attributed to Madhu Priya.

10 recordsLinked to original sources

arXiv2026

Physics-guided Convolutional Neural Network for Domain Growth Prediction in Systems with Conserved Kinetics

The spatiotemporal evolution of many physical, chemical, and biological systems is described by nonlinear partial differential equations (PDEs). Recently, deep neural network-based surrogate models have gained increasing interest as efficient alternatives to computationally expensive traditional numerical solvers. In this work, we propose an attention-based, physics-guided convolutional neural network as a surrogate model to learn the microstructural evolution of such systems. We train the model to accurately predict the full time-evolution of phase separation in binary mixtures governed by the Cahn-Hilliard equation. We show that predictions from our trained surrogate model remain stable and accurate over long-time rollouts for both critical and off-critical mixtures and preserve the mixture composition throughout evolution. We also show that our model accurately captures the growth of domain size and is consistent with the Lifshitz-Slyozov domain-growth law. The prediction results demonstrate the effectiveness of the proposed framework for modeling systems with conserved kinetics and can be extended to other complex dynamical systems.

cs.LG↗

arXiv2026

Disorder induced melting and glass formation in a one-component Lennard-Jones system

Identifying the conditions under which glass formation occurs is crucial for a fundamental understanding of the glass transition mechanism. Pure liquids devoid of any frustration avoid glass transition and undergo crystallization. In this work, we investigate a one-component liquid interacting via the Lennard-Jones potential in two dimensions, where disorder is introduced through pinning, a protocol in which a fixed fraction of particles is immobilized at positions selected from an equilibrium configuration. By employing molecular dynamics simulation, we systematically study the influence of pinning concentration on both structural and dynamical properties. Structural properties quantified by radial distribution function and hexatic-order parameter display a systematic decrease with a rise in pinning concentration. However, the dynamical properties such as the fragility index and the late-time mean squared displacement exhibit a non-monotonic trend as the concentration of pinned particles increases. A moderate concentration of pinned particles helps prevent crystallization and facilitates particle motion. A further rise in the number of pinned particles suppresses particle mobility, leading to a reduction in the overall dynamics of the system. These simulation results are in good agreement with experimental observations on colloidal suspensions confined between glass coverslips, where particles are immobilized. Our findings demonstrate the pivotal role of pinning in controlling the phase behavior of simple liquids and validate the unique dynamical features of two-dimensional liquids with pinned particles.

cond-mat.soft↗

arXiv2025

Surface-directed spinodal decomposition in binary fluid mixtures on an amorphous wall: A molecular dynamics study

We present molecular dynamics (MD) results to discuss wetting kinetics in binary fluid mixtures ($A:B=50:50$) undergoing surface-directed spinodal decomposition (SDSD) on an amorphous wall. Our simulations show the formation of a wetting layer rich in the preferred $A$-type particles and bicontinuous domain morphology in the bulk. In addition, the mixture maintains connectivity between the bulk and the wetting layer through $A$-rich tubes throughout the depletion region. The wetting layer thickness coarsens as a power law, $R_1(t)\sim t^{\alpha}$, with two distinct growth regimes of $\alpha=1/3$ and $\alpha=1$ active for at least a decade. The computed crossover time for $\alpha=1/3 \to 1$ equaled the reported bulk crossover time, and the corresponding crossover length scale $R_c$ agrees well with the expression $\Lambda = \sqrt{2k/\gamma_0}$ given by Scholten et al.~[\emph{Macromolecules}2005, 38, 3515] for bicontinuous domains in aqueous polymer mixtures in the presence of only one dominant length scale. This agreement supports a hydrodynamic picture of diffusive growth for the interconnected wetting layer and bulk domains, where the bending contribution ($k$) of curvature-dependent $AB$ interfacial tension ($\gamma$) governs small-scale coarsening, producing $t^{1/3}$ growth. For length scales beyond $\Lambda$, capillary flows yield the viscous hydrodynamic regime ($\sim t$). Our results show no orientational effects on the domain coarsening parallel and perpendicular to the wall, contrasting many continuum models, including combinations with Flory-Huggins theory.

cond-mat.soft↗

arXiv2024

Early-time wetting kinetics in surface-directed spinodal decomposition for off-critical quenches: A molecular dynamics study

We present results from the molecular dynamics (MD) simulation of surface-directed spinodal decomposition (SDSD) in binary fluid mixtures ($A+B$) with off-critical compositions. The aim is to elucidate the role of composition ratio in the early-time wetting kinetics under the influence of long-range surface potential. In our simulations, the attractive part of surface potential varies as $V(z)= -ε_a/z^{n}$, with $ε_{a}$ being the surface-potential strength. The surface prefers `$A$' species to form the wetting layer. Its thickness [$R_1(t)$] for the majority wetting (number of $A$-type particles [$N_A$] > number of $B$-type particles [$N_B$]), grows as a power-law with an exponent $1/(n+2)$. This is consistent with the early-time kinetics in the form of potential-dependent growth present in the Puri-Binder model. However, for minority wetting ($N_A$ < $N_B$), the growth exponent in $R_1(t)$ is less than $1/(n+2)$. Furthermore, on decreasing the field strength $ε_{a}$, we recover $1/(n+2)$ for a minority wetting case. We provide phenomenological arguments to explain the early-time wetting kinetics for both cases.

cond-mat.soft↗

arXiv2022

Universal Fast Mode and Potential-dependent Regimes in Wetting Kinetics

We present simulation results from a comprehensive molecular dynamics (MD) study of surface-directed spinodal decomposition (SDSD) in unstable symmetric binary mixtures at wetting surfaces. We consider long-ranged and short-ranged surface fields to investigate the early-stage wetting kinetics. The attractive part of the long-ranged potential is of the form $V(z) \sim z^{-n}$, where $z$ is the distance from the surface and $n$ is the power-law exponent. We find that the wetting-layer thickness $R_1(t)$ at very early times exhibits a power-law growth with an exponent $α= 1/(n+2)$. It then crosses over to a universal fast-mode regime with $α=3/2$. In contrast, for the short-ranged surface potential, a logarithmic behavior in $R_1(t)$ is observed at initial times. Remarkably, similar rapid growth is seen in this case too. We provide phenomenological arguments to understand these growth laws. Our MD results firmly establish the existence of universal fast-mode kinetics and settle the related controversy.

cond-mat.soft↗

arXiv2020

Enhanced attraction between particles in a bidisperse mixture with random pair-wise interactions

Motivated by growing interests in multicomponent metallic alloys and complex fluids, we study a complex mixture with bidispersity in size and polydispersity in energy. The energy polydispersity in the system is introduced by considering random pair-wise interactions between the particles. Extensive molecular dynamics simulations are performed to compute potential energy and neighborhood identity ordering (NIO) parameter as a function of temperature for a wide range of parameters including size-ratio and concentration of the two species by quenching it from a high temperature fluid state to a crystalline state. Our findings demonstrate an enhancement of the neighborhood identity ordering on addition of particles of different sizes. Moreover, a comparatively higher increase in NIO parameter is achieved by tuning the size-ratio of the particles. We also propose NIO parameter to be a good marker to differentiate systems (below the liquid-to-solid transition temperature) having different values of size-ratio and concentrations. Effect of cooling rates on NIO parameter is also discussed.

cond-mat.mtrl-sci↗

arXiv2017

Molecular dynamics simulations of shear-induced thermophoresis and non-Newtonian flow in compressible fluids

We use molecular dynamics simulations to study the behavior of a compressible Lennard-Jones fluid in simple shear flow in a two-dimensional nanochannel. The system is equilibrated in the fluid phase close to the triple point at which gas, liquid and solid phases coexist and is subjected to steady shear in Couette geometry. It is observed that at higher shear rates, the system develops a density gradient perpendicular to the direction of flow and exhibits solid-like layering near the boundaries. Both the number of solid-like layers and the number of layers that move with the velocity of the neighboring wall, increase with the shear rate. We argue that the inhomogeneous density profile develops as the consequence of thermophoresis due to the non-uniform temperature profile produced by shear-induced viscous heating in the simulated flow cell. The above phenomena are accompanied by non-Newtonian effects such as nonlinear velocity profiles, inhomogeneous stress distributions and shear rate dependent viscosity which exhibits shear thinning followed by shear thickening as the shear rate is increased. The connection between these phenomena is discussed.

cond-mat.soft↗

arXiv2015

Qualitatively different collective and single particle dynamics in a supercooled liquid

The equations of fluctuating nonlinear hydrodynamics for a two component mixture are obtained with a proper choice of slow variables which correspond to the conservation laws in the system. Using these nonlinear equations we construct the basic equations of the mode coupling theory (MCT) and consequent ergodic-nonergodic (ENE) transition in a binary mixture. The model is also analyzed in the one component limit of the mixture to study the dynamics of a tagged particle in the sea of identical particles. According to the existing MCT, dynamics of the single particle correlation is slaved to that of the collective density fluctuations and hence both correlations freeze simultaneously at the ENE transition. We show here from a non-perturbative approach that at the ENE transition, characterized by the freezing of the long time limit of the dynamic correlation of collective density fluctuations to a nonzero value, the tagged particle correlation still decays to zero. Our result implies that the point at which simulation or experimental data of self diffusion constant extrapolate to zero would not correspond to the ENE transition of simple MCT.

cond-mat.stat-mech↗

arXiv2014

Nonlinear rheology of dense colloidal systems with short-ranged attraction: A mode-coupling theory analysis

The nonlinear rheology of glass-forming colloidal suspensions with short-ranged attractions is discussed within the integration-through transients framework combined with the mode-coupling theory of the glass transition (ITT-MCT). Calculations are based on the square-well system (SWS), as a model for colloid-polymer mixtures. The high-density regime featuring reentrant melting of the glass upon increasing the attraction strength, and the crossover from repulsive glasses formed at weak attraction to attractive glasses formed at strong attraction, are discussed. Flow curves are found in qualitative agreement with experimental data, featuring a strong increase in the yield stress, and, for suitable interaction parameters, the crossover between two yield stresses. The yield strain, defined as the position of the stress overshoot under startup flow, is found to be proportional to the attraction range for strong attraction. At weak and intermediate attraction strength, the combined effects of hard-core caging and attraction-driven bonding result in a richer dependence on the parameters. The first normal-stress difference exhibits a weaker dependence on short-ranged attractions as the shear stress, since the latter is more sensitive the short-wavelength features of the static structure.

cond-mat.soft↗

arXiv2008

Fragility and elastic behavior of a supercooled liquid

A model for the supercooled liquid is considered by taking into account its solid like properties. We focus on how the long time dynamics is affected due to the coupling between the slowly decaying density fluctuations and the local displacement variables in the frozen liquid. Results from our model agree with the recent observation of Novikov and Sokolov [Nature (London) {\bf 431}, 961 (2004)] that the fragility index $m$ of a glass forming material is linearly related to the corresponding ratio $K/G$ of the bulk and the shear moduli.

cond-mat.soft↗