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View article: Charge‐Driven Self‐Assembly of Cholesterol Surfactants into Biofunctional Nanodiscs with Antiviral Activity
Charge‐Driven Self‐Assembly of Cholesterol Surfactants into Biofunctional Nanodiscs with Antiviral Activity Open
Self‐assembly of lipid structures derived from amphiphilic molecules plays a crucial role in the development of biomimetic systems. Here we report a modular synthetic strategy for developing cholesteryl‐oligo‐glycerol‐based surfactants wit…
View article: Charge‐Driven Self‐Assembly of Cholesterol Surfactants into Biofunctional Nanodiscs with Antiviral Activity
Charge‐Driven Self‐Assembly of Cholesterol Surfactants into Biofunctional Nanodiscs with Antiviral Activity Open
Self‐assembly of lipid structures derived from amphiphilic molecules plays a crucial role in the development of biomimetic systems. Here we report a modular synthetic strategy for developing cholesteryl‐oligo‐glycerol‐based surfactants wit…
View article: Effective Cross-Link Density as a Metric for Structure–Property Relationships in Complex Polymer Networks: Insights from Acrylic Melamine Systems
Effective Cross-Link Density as a Metric for Structure–Property Relationships in Complex Polymer Networks: Insights from Acrylic Melamine Systems Open
The structural complexities of polymer networks, i.e., multiple functional groups, diverse connection sites, and various defects, make it difficult to accurately describe their microstructure using theoretical models and traditional metric…
View article: Flexibility and Dynamicity Enhances and Controls Supramolecular Self‐Assembly of Zinc(II) Metallogels
Flexibility and Dynamicity Enhances and Controls Supramolecular Self‐Assembly of Zinc(II) Metallogels Open
Supramolecular self‐assembly of stacked architectures is typically achieved through hydrogen bonding or π–π interactions between monomers constructed from stable and inert bonds. In contrast, coordinative interactions of early metals promi…
View article: Water exchangeability between pore volumes: a key mechanism governing water diffusion in highly cross-linked polymer coatings
Water exchangeability between pore volumes: a key mechanism governing water diffusion in highly cross-linked polymer coatings Open
View article: Fluorinated Hexosome Carriers for Enhanced Solubility of Drugs
Fluorinated Hexosome Carriers for Enhanced Solubility of Drugs Open
Designing nanomaterials for drug encapsulation is a crucial, yet challenging, aspect for pharmaceutical development. An important step is synthesizing amphiphiles that form stable supramolecular systems for efficient drug loading. In the c…
View article: Mapping the Structure-Function Landscape of Semiconducting Polymers
Mapping the Structure-Function Landscape of Semiconducting Polymers Open
The molecular design of semiconducting polymers (SCPs) has been largely guided by varying monomer combinations and sequences by leveraging a robust understanding of charge transport mechanisms. However, the connection between controllable …
View article: Synthesis of Dendritic Oligo‐Glycerol Amphiphiles with Different Hydrophobic Segments to Improve their Performance as Nanocarriers
Synthesis of Dendritic Oligo‐Glycerol Amphiphiles with Different Hydrophobic Segments to Improve their Performance as Nanocarriers Open
A new class of non‐ionic dendritic amphiphiles has been developed from biobased chemicals, in particular glycerol‐based dendrons coupled to commercially available acids via the Steglich esterification process. These non‐ionic amphiphiles a…
View article: Mapping the structure-function landscape of semiconducting polymers
Mapping the structure-function landscape of semiconducting polymers Open
High-throughput analysis of 100+ semiconducting polymers reveals key structure–property links, with planarity L pp , coupling β , and dipole moment μ as top charge transport predictors. ML accelerates discovery by using these critical feat…
View article: Water Exchangeability between Pore Volumes: A Key Mechanism Governing Water Diffusion in Highly Cross-Linked Polymer Coatings
Water Exchangeability between Pore Volumes: A Key Mechanism Governing Water Diffusion in Highly Cross-Linked Polymer Coatings Open
View article: Effective Cross-link Density: A Robust Metric for Structure-Property Relationship in Complex Polymer Networks
Effective Cross-link Density: A Robust Metric for Structure-Property Relationship in Complex Polymer Networks Open
The structural complexities of polymer networks, i.e., multiple functional groups, diverse connection sites, and various defects, make it difficult to accurately describe their microstructure using theoretical models and traditional metric…
View article: Exploring the Kinetics of Solution Polymerization of Butyl Acrylate for Tailoring a Microstructure at Elevated Temperatures
Exploring the Kinetics of Solution Polymerization of Butyl Acrylate for Tailoring a Microstructure at Elevated Temperatures Open
The production of low molar mass polyacrylates commonly involves a starved-feed semibatch free radical polymerization process carried out at elevated temperatures. The kinetics of free radical polymerization of acrylates at higher temperat…
View article: Using Molecular Structure to Tune Intrachain and Interchain Charge Transport in Indacenodithiophene-Based Copolymers
Using Molecular Structure to Tune Intrachain and Interchain Charge Transport in Indacenodithiophene-Based Copolymers Open
In this work, we compare two structurally near-amorphous rigid-rod polymers─poly(indacenodithiophene-co-benzothiadiazole), p(IDT-BT), and poly(indacenodithiophene-co-benzopyrollodione), p(IDT-BPD)─with orders of magnitude dif…
View article: From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery
From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery Open
A quantum chemistry (QC)/molecular dynamics (MD) scheme is developed to calculate electronic properties of semiconducting polymers in three steps: (i) constructing the polymer force field through a unified workflow, (ii) equilibrating poly…
View article: From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery
From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery Open
A QC/MD scheme is developed to calculate electronic properties of semiconducting polymers in three steps: (i) constructing the polymer force field through a unified workflow, (ii) equilibrating polymer models, and (iii) calculating electro…
View article: Structural properties of conductive polymer blends interfaced with water: computational insights from PEDOT:PSS
Structural properties of conductive polymer blends interfaced with water: computational insights from PEDOT:PSS Open
The PEDOT:PSS–water interface was modeled using atomistic MD simulations. The morphological changes in the PEDOT- and PSS-rich phases caused by water permeation were investigated, predicting how these changes influence the material's condu…
View article: Molecular Insight into the Effect of Polymer Topology on Wettability of Block Copolymers: The Case of Amphiphilic Polyurethanes
Molecular Insight into the Effect of Polymer Topology on Wettability of Block Copolymers: The Case of Amphiphilic Polyurethanes Open
The microstructure design of multiblock copolymers is essential for achieving desired interfacial properties in submerged applications. Two major design factors are the chemical composition and polymer topology. Despite a clear relationshi…
View article: Morphology and Transport Study of Acid–Base Blend Proton Exchange Membranes by Molecular Simulations: Case of Chitosan/Nafion
Morphology and Transport Study of Acid–Base Blend Proton Exchange Membranes by Molecular Simulations: Case of Chitosan/Nafion Open
Blending a basic polymer (e.g., chitosan) with Nafion can modify some membrane properties in direct methanol fuel cell applications, e.g., controlling methanol crossover, by regulating the morphology of hydrophilic channels. Unraveling the…
View article: Microstructural Model of Indacenodithiophene-<i>co</i>-benzothiadiazole Polymer: π-Crossing Interactions and Their Potential Impact on Charge Transport
Microstructural Model of Indacenodithiophene-<i>co</i>-benzothiadiazole Polymer: π-Crossing Interactions and Their Potential Impact on Charge Transport Open
Morphological and electronic properties of indacenodithiophene-co-benzothiadiazole (IDTBT) copolymer with varying molecular weights are calculated through combined molecular dynamics (MD) and quantum chemical (QC) methods. Our study…
View article: Microstructural model of Indacenodithiophene-co-benzothiadiazole Polymer: π-crossing interactions and their potential impact on charge transport
Microstructural model of Indacenodithiophene-co-benzothiadiazole Polymer: π-crossing interactions and their potential impact on charge transport Open
Morphological and electronic properties of Indacenodithiophene-co-benzothiadiazole (IDTBT) co-polymer with varying molecular weights are calculated through combined molecular dynamics (MD) and quantum chemical (QC) methods. Our study focus…
View article: Role of Side-Chain Lengths on Hydronium Mobility in Sulfonated Poly(ether sulfone) Proton-Conducting Model Membranes
Role of Side-Chain Lengths on Hydronium Mobility in Sulfonated Poly(ether sulfone) Proton-Conducting Model Membranes Open
Designing novel polymer architectures is a key to maintain high proton conductivity for proton-conducting membranes (PCMs) while reducing fuel permeability at a medium water content. Modifying anion exchange membranes with alkyl side-chain…
View article: PolySMart: a general coarse-grained molecular dynamics polymerization scheme
PolySMart: a general coarse-grained molecular dynamics polymerization scheme Open
PolySMart enables modeling of real-size (linear, branched and network) polymers through mimicking a great variety of chemistry. It unlocks simulation of co-occurring polymerization reactions under non-stoichiometric conditions.
View article: Modeling surface segregation of smart PU coatings at hydrophilic and hydrophobic interfaces via coarse-grained molecular dynamics and mesoscopic simulations
Modeling surface segregation of smart PU coatings at hydrophilic and hydrophobic interfaces via coarse-grained molecular dynamics and mesoscopic simulations Open
Developing adaptive coatings having desired functionalities at targeted interfaces is one of the major efforts in the coatings science area. The adaptation of the surface functionality to the changing surface conditions can be maintained b…
View article: Supramolecular Engineering of Alkylated, Fluorinated, and Mixed Amphiphiles
Supramolecular Engineering of Alkylated, Fluorinated, and Mixed Amphiphiles Open
The rational design of perfluorinated amphiphiles to control the supramolecular aggregation in an aqueous medium is still a key challenge for the engineering of supramolecular architectures. Here, the synthesis and physical properties of s…
View article: A New Insight into the Relationship between Molecular Morphology and Water/Ion Diffusion in Cation Exchange Membranes: Case of Partially Sulfonated Polyether Sulfone
A New Insight into the Relationship between Molecular Morphology and Water/Ion Diffusion in Cation Exchange Membranes: Case of Partially Sulfonated Polyether Sulfone Open
View article: Morphology of conducting polymer blends at the interface of conducting and insulating phases: insight from PEDOT:PSS atomistic simulations
Morphology of conducting polymer blends at the interface of conducting and insulating phases: insight from PEDOT:PSS atomistic simulations Open
Reliable atomistic models for the interface between conductive and less-conductive domains of PEDOT:PSS are provided through MD simulations and verified against the experimentally-obtained morphology.
View article: Understanding ion diffusion in anion exchange membranes; effects of morphology and mobility of pendant cationic groups
Understanding ion diffusion in anion exchange membranes; effects of morphology and mobility of pendant cationic groups Open
A new methodology to assess ion diffusion in side-chain modified AEMs reveals separate roles for functionality and side-chain length: the former determines hydrophilic pathway morphology and the latter regulates anion diffusion rate in the…
View article: Hydrophobicity of Self-Assembled Monolayers of Alkanes: Fluorination, Density, Roughness, and Lennard-Jones Cutoffs
Hydrophobicity of Self-Assembled Monolayers of Alkanes: Fluorination, Density, Roughness, and Lennard-Jones Cutoffs Open
The interplay of fluorination and structure of alkane self-assembled monolayers and how these affect hydrophobicity are explored via molecular dynamics simulations, contact angle goniometry, and surface-enhanced infrared absorption spectro…
View article: Self-assembly of a patterned hydrophobic-hydrophilic surface by soft segment microphase separation in a segmented polyurethane: Combined experimental study and molecular dynamics simulation
Self-assembly of a patterned hydrophobic-hydrophilic surface by soft segment microphase separation in a segmented polyurethane: Combined experimental study and molecular dynamics simulation Open
Designing surfaces with patterns of varying wettability is of significant importance for many applications. This fascinating feature is inspired from nature where it is absolutely vital for survival of some living creatures. This research …