47 citations · 108 across the 28 of their papers we have counts for
30 papers
Polar-Domain Volume as a Unified Descriptor of Transport in Ionic Liquids
Ganesh K. Rajahmundry, Tarak K. Patra
Developing molecular scale structural descriptors that can quantitatively predict the macroscopic transport properties of ionic liquids remains a longstanding question, owing to th…
Nanobubble size controls gas hydrate nucleation in supercooled water
Ramkhelavan Kanaujiya, Atanu K. Metya, Rajnish Kumar +1
Gas hydrates are crystalline compounds formed when water molecules encapsulate guest gas molecules under high pressure and low temperatures. They have gained significant interest d…
Gas Mixture Diffusion and Distribution in the Porous ZIF-90 Framework
Ashok Yacham, Tarak K. Patra, Jithin John Varghese
Understanding how gas mixtures diffuse and distribute within porous frameworks is central to designing advanced separation and storage materials. Here, we investigate the transport…
Breaking Ion Clusters: Size Asymmetry for Faster Ion Transport in Polymer Electrolytes
Ganesh K Rajahmundry, Tarak K Patra
Solid polymer electrolytes (SPEs) are ion-containing solid materials composed of a polymer matrix that enables ionic transport while maintaining the mechanical stability. The conve…
Packing, Phase Separation and Interface Compatibility in Reversibly Crosslinked Polymers
Abhishek S. Chankapure, Rahul Karmakar, Srikanth Sastry +2
Vitrimers are a class of crosslinked polymer that are capable of undergoing bond exchange reactions, allowing structural reorganization while maintaining overall network integrity.…
Sequence-Defined Phase Behavior of Poly(N-Isopropylacrylamide-co-Acrylamide) in Water
Sandeep Parma, R. Nagaranajan, Tarak K Patra
The precise arrangement of different chemical moieties in a polymer determines its thermophysical properties. How the sequence of moieties impacts the properties of a polymer is an…
Molecular Mechanisms of Polymer Crosslinking via Thermal Activation
Javed Akhtar, Jogeswar Chhatria, Sooraj Kunnikuruvan +2
Developing efficient and universal polymer crosslinking strategies is pivotal for advanced material design, especially for challenging matrixes like polyethylene, polypropylene, an…
Stability by Design: Atomistic Insights into Hydrolysis-Driven MOF Degradation
Ashok Yacham, Tarak K. Patra, Jithin John Varghese +1
Metal-organic frameworks (MOFs) are porous materials formed by interconnected metal atoms via organic linkers, resulting in high surface area and tuneable porosity, making them exc…
Microphase Separation Controls the Dynamics of Associative Vitrimers
Rahul Karmakar, Abhishek S. Chankapure, Srikanth Sastry +2
Vitrimers are a class of polymers characterized by dynamic covalent networks, where specific monomer units, which are know as stickers, form reversible crosslinks that enable netwo…
Thickening of liquids using copolymer grafted nanoparticles
Prama Adhya, Sachin M. B. Gautham, Tarak K Patra +2
Precise control over the flow behavior of liquids is a critical problem and is demanding for multifaceted applications. Introducing surface-engineered nanoparticles into the liquid…
Rouse Mode Analysis of Chain Relaxation in Reversibly Crosslinked Polymer Melts
Rahul Karmakar, Srikanth Sastry, Sanat K. Kumar +1
Polymer melts with chains undergoing reversible crosslinking have distinctively favorable dynamic properties, e.g., self healing and reprocessability. In these situations there are…
An Explainable AI Model for Binary LJ Fluids
Israrul H Hashmi, Rahul Karmakar, Marripelli Maniteja +2
Lennard-Jones (LJ) fluids serve as an important theoretical framework for understanding molecular interactions. Binary LJ fluids, where two distinct species of particles interact b…
Extrapolative ML Models for Copolymers
Israrul H. Hashmi, Himanshu, Rahul Karmakar +1
Machine learning models have been progressively used for predicting materials properties. These models can be built using pre-existing data and are useful for rapidly screening the…
Understanding Ion Distribution and Diffusion in Solid Polymer Electrolytes
Ganesh K Rajahmundry, Tarak K Patra
Solid polymer electrolytes exhibit ion conduction and high mechanical properties, thus are promising materials for future energy storage devices. The ion conductivity in an SPE is…
Entropic Cohesion in Vitrimers
Rahul Karmakar, Himanshu, Srikanth Sastry +2
Vitrimers are polymer networks that can undergo bond exchange reactions. They dynamically rearrange their structures while maintaining their overall integrity, thus resulting in un…
Predicting Pair Correlation Functions of Glasses using Machine Learning
Kumar Ayush, Pooja Sahu, Sk Musharaf Ali +1
Glasses offer a broad range of tunable thermophysical properties that are linked to their compositions. However, it is challenging to establish a universal composition-property rel…
Explainability and Transferability of Machine Learning Models for Predicting the Glass Transition Temperature of Polymers
Agrim Babbar, Sriram Ragunathan, Debirupa Mitra +2
Machine learning offers promising tools to develop surrogate models for polymer structure-property relations. Surrogate models can be built upon existing polymer data and are usefu…
Accelerated Design of Block Copolymers: An Unbiased Exploration Strategy via Fusion of Molecular Dynamics Simulations and Machine Learning
Jan Michael Y. Carrillo, Vijith P, Tarak K. Patra +5
Star block copolymers (s-BCPs) have potential applications as novel surfactants or amphiphiles for emulsification, compatbilization, chemical transformations and separations. s-BCP…
When does deep learning fail and how to tackle it? A critical analysis on polymer sequence-property surrogate models
Himanshu, Tarak K Patra
Deep learning models are gaining popularity and potency in predicting polymer properties. These models can be built using pre-existing data and are useful for the rapid prediction…
nanoNET: Machine Learning Platform for Predicting Nanoparticles Distribution in a Polymer Matrix
Kumar Ayush, Abhishek Seth, Tarak K Patra
Polymer nanocomposites (PNCs) offer a broad range of thermophysical properties that are linked to their compositions. However, it is challenging to establish a universal compositio…
Deep Learning Potential of Mean Force between Polymer Grafted Nanoparticles
Sachin Gautham, Tarak Patra
Grafting polymer chains on nanoparticles surfaces is a well-known route to control their self assembly and distribution in a polymer matrix. A wide variety of self assembled struct…
Polymer Sequence Design via Active Learning
Praneeth S Ramesh, Tarak K Patra
Analysis of molecular scale interactions and chemical structure offers an enormous opportunity to tune material properties for targeted applications. However, designing materials f…
Sequence Engineering of Copolymers using Evolutionary Computing
Ashwin A Bale, Tarak K Patra
The correlations between the sequence of monomers in a polymer and its three-dimensional structure is a grand challenge in polymer science and biology. The properties and functions…
Deep Learning Order Parameter for Polymer Phase Transition
Debjyoti Bhattacharya, Tarak K Patra
We report a deep learning (DL) framework viz. deep autoencoder that autonomously discovers an appropriate order parameter from molecular dynamics (MD) simulation data to characteri…