Vikas Varshney
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View article: Computational Protocols for the Study of Damage Initiation in Unidirectional Fiber-Reinforced Polymer Matrix Composites
Computational Protocols for the Study of Damage Initiation in Unidirectional Fiber-Reinforced Polymer Matrix Composites Open
The increased adoption of polymer matrix composites (PMCs) in failure-critical applications is impeded by the challenges in developing reliable datasets for predictive models linking salient attributes of PMC microstructures to their damag…
View article: Leveraging Molecular Mechanics With the uESE Continuum Solvation Model for Efficient Solvation Free Energy Prediction: Impact of Conformation and Extensive Validation
Leveraging Molecular Mechanics With the uESE Continuum Solvation Model for Efficient Solvation Free Energy Prediction: Impact of Conformation and Extensive Validation Open
The solvation free energy is a fundamental property of a solute directly related to solubility, which in turn is critical for processes ranging from pharmaceutical to materials manufacturing. We seek to develop efficient strategies to pred…
View article: Limitations of theory-informed machine learning algorithms for the prediction and exploration of molecular properties: Solvation free energy as a case study
Limitations of theory-informed machine learning algorithms for the prediction and exploration of molecular properties: Solvation free energy as a case study Open
Significant advancements in machine learning have accelerated and improved structure–property predictions for materials discovery. However, data are often scarce due to large parameter spaces consisting of chemistry, structure, synthesis, …
View article: Leveraging Molecular Mechanics with the uESE Continuum Solvation Model for Efficient Solvation Free Energy Prediction: Impact of Conformation and Extensive Validation
Leveraging Molecular Mechanics with the uESE Continuum Solvation Model for Efficient Solvation Free Energy Prediction: Impact of Conformation and Extensive Validation Open
The solvation free energy is a fundamental property of a solute directly related to solubility, which in turn is critical for processes ranging from pharmaceutical to materials manufacturing. We seek to develop efficient strategies to pred…
View article: Prediction of carbon nanostructure mechanical properties and the role of defects using machine learning
Prediction of carbon nanostructure mechanical properties and the role of defects using machine learning Open
Graphene-based nanostructures hold immense potential as strong and lightweight materials, however, their mechanical properties such as modulus and strength are difficult to fully exploit due to challenges in atomic-scale engineering. This …
View article: Revealing nanoscale mechanisms of pyrolysis at phenolic resin/carbon fiber interface
Revealing nanoscale mechanisms of pyrolysis at phenolic resin/carbon fiber interface Open
Carbon–carbon composites are a material commonly used in high heat flux heat environments, such as space missions for terrestrial re-entry. Phenolic resins have been used as carbon matrix precursors due to high char yields of 50 – 55%. In …
View article: Toward sustainable polymer design: a molecular dynamics-informed machine learning approach for vitrimers
Toward sustainable polymer design: a molecular dynamics-informed machine learning approach for vitrimers Open
This study introduces a machine learning framework to predict the glass transition temperature ( T g ) of vitrimers using molecular dynamics data, which leads to the discovery and experimental synthesis of two novel vitrimers with desirabl…
View article: An efficient pathway to high persistence length helicenes from scalable [4]-helicene synthons
An efficient pathway to high persistence length helicenes from scalable [4]-helicene synthons Open
A synthetic strategy to high-persistence length helicenes via a regioselective menthyloxycarbonato-[4]-helicene synthon is reported. This synthon enables the synthesis of higher-order helicenes, exemplified by an [11]-helicene derivative.
View article: Benchmarking study of deep generative models for inverse polymer design
Benchmarking study of deep generative models for inverse polymer design Open
This benchmark study evaluates deep learning-based molecular generative models on various polymer datasets. Selected models were further refined with reinforcement learning to generate hypothetical heat-resistant polymers.
View article: Investigating the structure–property correlations of pyrolyzed phenolic resin as a function of degree of carbonization
Investigating the structure–property correlations of pyrolyzed phenolic resin as a function of degree of carbonization Open
Carbon–carbon (C/C) composites are attractive materials for high-speed flights and terrestrial atmospheric reentry applications due to their insulating thermal properties, thermal resistance, and high strength-to-weight ratio.
View article: Recent Advances in Technologies for Phosphate Removal and Recovery: A Review
Recent Advances in Technologies for Phosphate Removal and Recovery: A Review Open
Phosphorus is a nonrenewable resource, yet an essential nutrient in crop fertilizers that helps meet growing agricultural and food demands. As a limiting nutrient for primary producers, an excess amount of phosphorus entering water sources…
View article: Benchmarking Study of Deep Generative Models for Inverse Polymer Design
Benchmarking Study of Deep Generative Models for Inverse Polymer Design Open
Molecular generative models based on deep learning have increasingly gained attention for their ability in de novo polymer design. However, there remains a knowledge gap in the thorough evaluation of these models. This benchmark study expl…
View article: Bioinspired Design Rules from Highly Mineralized Natural Composites for Two-Dimensional Composite Design
Bioinspired Design Rules from Highly Mineralized Natural Composites for Two-Dimensional Composite Design Open
Discoveries of two-dimensional (2D) materials, exemplified by the recent entry of MXene, have ushered in a new era of multifunctional materials for applications from electronics to biomedical sensors due to their superior combination of me…
View article: Understanding Creep in Vitrimers: Insights from Molecular Dynamics Simulations
Understanding Creep in Vitrimers: Insights from Molecular Dynamics Simulations Open
Vitrimers offer a promising sustainable alternative to conventional epoxies due to their recyclability. Vitrimers are covalent adaptive networks where some bonds can break and reform above the vitrimer transition temperature. While this ca…
View article: Computational study of optical absorption spectra of helicenes as applied to strain sensing
Computational study of optical absorption spectra of helicenes as applied to strain sensing Open
Helicenes, a class of organic molecules consisting of ortho-fused benzene rings in a spring-like configuration have found several interesting applications in nonlinear optical materials and opto-electronic devices. Under the action of stra…
View article: Thermomechanical analysis (TMA) of vitrimers
Thermomechanical analysis (TMA) of vitrimers Open
Vitrimers are an exciting class and new generation of polymer materials combining the strength of a traditional thermoset polymer with the reprocessability of a traditional thermoplastic polymer. However, a key debate in literature has sur…
View article: Recyclability of Vitrimer Materials: Impact of Catalyst and Processing Conditions
Recyclability of Vitrimer Materials: Impact of Catalyst and Processing Conditions Open
With sustainability at the forefront of material research, recyclable polymers, such as vitrimers, have garnered increasing attention since their introduction in 2011. In addition to a traditional glass-transition temperature (T g), vitrim…
View article: Effective medium approximation for the dielectric environment of coated gold nanorods
Effective medium approximation for the dielectric environment of coated gold nanorods Open
Coated gold nanorods (GNRs) are attractive as chemical sensors because their plasmon resonance energy is strongly dependent on the value of the dielectric constant in the local environment. For thin coatings (<≈20 nm), the plasmon resonanc…
View article: Multi-Terminal Nanotube Junctions: Modeling and Structure-Property Relationship
Multi-Terminal Nanotube Junctions: Modeling and Structure-Property Relationship Open
Carbon nanotube based multi-terminal junction configurations are of great interest because of the potential aerospace and electronic applications. Multi-terminal carbon nanotube junction has more than one carbon nanotube meeting at a point…
View article: A study on mechanical strength and stability of partially-fused carbon nanotube junctions
A study on mechanical strength and stability of partially-fused carbon nanotube junctions Open
A systematic approach has been developed to generate and predict failure strengths of single-walled carbon nanotube (CNT) junctions with various sets of non-hexagonal defects (i.e., five-, seven-, eight-membered carbon rings). Each generat…