Sasan Nouranian

Sasan Nouranian
University of Mississippi | UM · Department of Chemical Engineering

Doctor of Philosophy
I am currently a co-principal investigator at University of Mississippi's Center for Graphene Research and Innovation.

About

68
Publications
13,490
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1,082
Citations
Citations since 2017
33 Research Items
883 Citations
2017201820192020202120222023050100150200250
2017201820192020202120222023050100150200250
2017201820192020202120222023050100150200250
2017201820192020202120222023050100150200250
Introduction
My research involves experimental and computational science and engineering of advanced polymer nanocomposites (PNCs) for applications such as impact, thermal management, aerospace, automotive, membranes, extreme environments, and drug delivery. I'm interested in engineering polymers modified with 1D and 2D nanoparticles, such as graphene, boron nitride, MXenes, carbon nanotubes, and carbon nanofibers. In my research group, we also perform lower-length-scale, molecular dynamics (MD) simulations.
Additional affiliations
July 2020 - August 2020
Univeristy of Mississippi
Position
  • Professor (Associate)
August 2014 - June 2020
University of Mississippi
Position
  • Professor (Assistant)
March 2014 - August 2014
Mississippi State University
Position
  • Professor
Education
August 2007 - April 2011
Mississippi State University
Field of study
  • Chemical Engineering

Publications

Publications (68)
Article
Non-isothermal and isothermal decomposition of poly(ethylene oxide) (PEO) loaded with different concentrations of pristine graphene (PG) and graphene oxide (GO) nano-platelets were investigated using reactive molecular dynamics simulation. The onset of non-isothermal decomposition of the PG-loaded PEO system was the highest among all systems, sugge...
Article
Reactive molecular dynamics simulation was employed to compare between the damage mitigation efficacy of pristine and polyimide (PI)-grafted polyoctahedral silsesquioxane (POSS), graphene (Gr), and carbon nanotubes (CNTs) in a PI matrix exposed to atomic oxygen (AO) bombardment. The concentration of POSS and the orientation of Gr and CNT nanopartic...
Article
In this paper, we develop a new Modified Embedded Atom Method (MEAM) potential that includes the bond order (MEAM-BO) to describe the energetics of unsaturated hydrocarbons (double and triple carbon bonds) and also develop improved parameters for saturated hydrocarbons from those of our previous work. Such quantities like bond lengths, bond angles,...
Article
In this study, the adsorption of doxorubicin (DOX), an anticancer drug, on pristine graphene (PG) and graphene oxide (GO) nanocarriers with different surface oxygen densities and in an aqueous environment with varying pH levels was investigated using molecular dynamics (MD) simulation. The drug loading and release on the GO nanocarrier was also sim...
Article
Full-text available
In this fundamental study, a series of molecular dynamics simulations were performed in vacuo to investigate the energetics and select geometries of 20 standard amino acids (AAs) on pristine graphene (PG) and graphene oxide (GO) surfaces as a function of graphene surface oxygen density. These interactions are of key interest to graphene/biomolecula...
Article
Performances of small- and large-pore, porous graphene nanomembranes (PGNMs) (pristine and functionalized by amide, sulfonic acid, thiourea, and carbamate functional groups) for purification of heavy metal ions and nitrate-contaminated wastewater were determined using molecular dynamics (MD) simulation. At the operational conditions of the simulate...
Article
Superlattice nanostructures enable controllable thermal conductivity minimization in nanodevices for thermoelectric applications. This is especially true regarding recently developed carbon nitride (C3N) and boron carbide (BC3) nanostructures. In this study, we explored phonon heat transport in a superlattice nanoribbon with C3N and BC3 domains usi...
Article
The properties of polymers can be affected by external factors such as temperature, light, humidity, and enzymes that may negatively impact their performance. Incorporating graphene oxide (GO) and reduced graphene oxide (rGO) nanoparticles in polymers has been shown to result in improved properties of the final nanocomposites, even at low nanoparti...
Article
Epoxy (EP) resins exhibit desirable mechanical and thermal properties, low shrinkage during cuing, and high chemical resistance. Therefore, they are useful for various applications, such as coatings, adhesives, paints, etc. On the other hand, carbon nanotubes (CNT), graphene (Gr), and their derivatives have become reinforcements of choice for EP-ba...
Article
A central composite design (CCD) was employed to investigate the effects of cellulose nanocrystal (CNC), cellulose nanofiber (CNF), and relative free volume on the thermal barrier properties of a pigment-based coating for cellulosic substrates, composed of calcium carbonate and poly(styrene-co-methacrylic acid) binder. Average room-temperature ther...
Article
Epoxy resins (EPs) exhibit various extraordinary properties, including significant mechanical and thermal properties, low shrinkage, and high chemical resistance, opening a wide window of different applications such as adhesives, paints, coatings, etc. By contrast, EPs also have the undesirable behavior of being brittle and cannot sufficiently resi...
Article
Full-text available
We introduce highly antifouling Polymer-Nanoparticle-Nanoparticle/Polymer (PNNP) hybrid membranes as multi-functional materials for versatile purification of wastewater. Nitrogen-rich polyethylenimine (PEI)-functionalized halloysite nanotube (HNT-SiO2-PEI) nanoparticles were developed and embedded in polyvinyl chloride (PVC) membranes for protein a...
Article
Hyperbranched polyethyleneimine functionalized silica (PEI-SiO2) nanoparticles with excellent hydrophilicity were synthesized through chemical grafting. The resulting PEI-SiO2 nanoparticles were then incorporated into a polysulfone (PSF)/dimethylacetamide/polyvinylpyrrolidone (PVP) membrane casting solution in five different ratios and PEI-SiO2/PSF...
Article
Full-text available
Natural fiber-reinforced polymer composites are desirable structural materials due to their biodegradability. Moreover, natural fiber sources are abundant and the production of natural fiber-reinforced polymer composites is moderately energy-consuming, leaving almost no carbon footprint behind. Among natural fibers, bamboo has attracted much intere...
Article
Molecular dynamics (MD) simulations were performed to roughly imitate the conditions of selective laser sintering during additive manufacturing. The role of core volume fraction on the resultant uniaxial tensile properties of sintered Ti/Al bimetallic core/shell nanoparticles (NPs) was investigated during various sintering states. A chain model was...
Article
Full-text available
As a glycerol-based polyester, poly(glycerol azelaic acid) (PGAz) has shown great potential for biomedical applications, such as tissue engineering. However, it tends to show low mechanical strength and a relatively fast biodegradation rate, limiting its capability of mimicking and supporting a broad range of hard tissues such as bone. Moreover, th...
Article
Element recovery from the Martian regolith using ionic liquids (ILs) is an active area of research within the field of in-situ resource utilization. In this work, we performed a classical molecular dynamics (MD) simulation study to better understand the solvation thermodynamics and structures of potential cationic and anionic species originating fr...
Article
Ionic liquids (ILs) have been considered as suitable media for the extraction of metals and other elements from the Martian regolith. The complex mineralogy of the Martian regolith and the innumerable possible combinations of cation/anion pairs in the available ILs pose challenges to the selection of most effective ILs to extract desired regolith e...
Article
Drug stability and retention on nanocarriers is essential for maximizing the drug targeting and therapeutic efficiency. PEGylation of graphene oxide (GO) as a drug nanocarrier is widely known to prolong its circulation time in the body, thereby increasing the probability of drug delivery system interactions with the proteins in the blood stream. He...
Article
Molecular dynamics (MD) simulations were performed to investigate the loading and dynamics of doxorubicin (DOX) anticancer drug on graphene oxide (GO) and poly(ethylene glycol) (PEG) decorated GO (PEGGO) nanocarriers in an aqueous environment at human body temperature (310 K) and physiological pH level of 7.4. Mechanisms of DOX adsorption on PEGGO...
Article
Three-dimensional graphene (3DGr) is explored as an unconventional support material for supported ionic liquid membranes (SILMs) in gas separations. Herein, molecular Dynamics/Grand Canonical Monte Carlo (MD/GCMC) simulations were performed to investigate the CO2/CH4 separation performance in porous 3DGr and 3DGr-supported IL ([EMIM][TF2N]) membran...
Article
Full-text available
Sintering of multiple single-crystal titanium (Ti) nanoparticles (NPs) during additive manufacturing by ultrafast laser was simulated using molecular dynamics (MD). The aim was to better understand how factors such as sintering temperature and heating rate would influence the mechanical properties of the ultrafine-sized sintered products, i.e., Ti...
Article
Standard casting methods, using polymer/RTIL solutions, can produce membranes with improved stability. We evaluated the performance of RTIL-membranes cast using either solvent casting (homogeneous polymer/RTIL film) or phase-inversion (biphasic polymer/RTIL films). The study used a model casting polymer, cellulose acetate (CA), and the RTIL 1-ethyl...
Article
All-atom Molecular Dynamics (MD) simulations were employed to investigate the structural and free volume evolution (correlated with damage) during creep of model amorphous polyethylene (PE) at various applied stress states (tension, shear, compression), stress levels (10–200 MPa), and temperatures (175–325 K). The Modified Embedded-Atom Method for...
Article
Data mining and knowledge discovery techniques were employed herein to acquire new information on the viscoelastic, flexural, compressive, and tensile properties of vapor-grown carbon nanofiber (VGCNF)/vinyl ester (VE) nanocomposites. Formulation and processing factors (curing environment, presence or absence of dispersing agent, mixing method, VGC...
Article
Full-text available
Molecular dynamics (MD) simulations were performed to investigate the role of core volume fraction and number of fusing nanoparticles (NPs) on the melting and solidification of Cu/Al and Ti/Al bimetallic core/shell NPs during a superfast heating and slow cooling process, roughly mimicking the conditions of selective laser melting (SLM). One recent...
Article
The research objective herein is to understand the relationships between the interatomic potential parameters and properties used in the training and validation of potentials, specifically using a recently-developed modified embedded atom method (MEAM) potential for saturated hydrocarbons (C-H system). This potential was parameterized to a training...
Article
Cellulose nanocrystals (CNCs) have emerged as promising green nanofillers; however, their hydrophilic nature impedes an adequate dispersion of CNCs in hydrophobic matrices. Herein, a solvent-free fabrication of CNC-reinforced epoxy nanocomposites is reported. Pristine (designated as CNCs) and surface-coated CNCs (C-CNCs) were introduced into an epo...
Article
Several groups of polyimide (PI)-based nanomaterials reinforced with polyhedral oligomeric silsesquioxane (POSS) nanoparticles were subjected to atomic oxygen (AO) exposure to investigate the effects of POSS and glassification plasma pre-treatment. Various characterizations revealed the clear effects of AO degradation, such as decreased transmissio...
Article
Molecular dynamics simulations were performed to gain fundamental molecular insights on the concentration-dependent adsorption and gas transport properties of the components in a CH4/CO2 gaseous mixture in single- and double-layered nanoporous graphene (NPG) and graphene oxide (NPGO) separation platforms. While these platforms are promising for a v...
Article
The surfactant-assisted stabilization of single-walled carbon nanotubes (SWCNTs) in SWCNT/epoxy resin suspensions were investigated for different surfactant types, concentrations, and temperatures using molecular dynamics simulation. One cationic surfactant, i.e. cetyltrimethylammonium bromide (CTAB), and three anionic surfactants, i.e. sodium dode...
Article
Full-text available
In this work, molecular mechanics simulations were performed using a modified embedded-atom method (MEAM) potential to generate the stress-strain responses of a series of n-alkane molecules from ethane (C$_2$H$_6$) to undecane (n-C$_{11}$H$_{24}$) in tensile deformation up to the point of bond rupture. The results are further generalized to a singl...
Article
In the context of data mining and knowledge discovery, a large dataset of vapor-grown carbon nanofiber (VGCNF)/vinyl ester (VE) nanocomposites was thoroughly analyzed and classified using support vector machines (SVMs) into ten classes of desired mechanical properties. These classes are high true ultimate strength, high true yield strength, high en...
Article
The effects of selected factors such as vapor-grown carbon nanofiber (VGCNF) weight fraction, applied stress, and temperature on the viscoelastic responses (creep strain and creep compliance) of VGCNF/vinyl ester (VE) nanocomposites were studied using a central composite design (CCD). Nanocomposite test articles were fabricated by high-shear mixing...
Article
The two-phase solid–liquid coexisting structures of Ni, Cu, and Al are studied by molecular dynamics (MD) simulations using the second nearest-neighbor (2NN) modified-embedded atom method (MEAM) potential. For this purpose, the existing 2NN-MEAM parameters for Ni and Cu were modified to make them suitable for the MD simulations of the problems rela...
Article
Full-text available
In this paper, molecular dynamics (MD) simulations based on the modified-embedded atom method (MEAM) and a phase-field crystal (PFC) model are utilized to quantitatively investigate the solid-liquid properties of Fe. A set of second nearest-neighbor MEAM parameters for high-temperature applications are developed for Fe, and the solid-liquid coexist...
Presentation
Full-text available
Developing predictive models for material behavior often requires understanding the atomistic scale mechanisms associated with different physical/chemical phenomena, interactions with microstructure features, and quantifying the associated uncertainties. Thus, molecular statics/dynamics simulations and the interatomic potentials play an important r...
Article
In this work, we developed an interatomic potential for saturated hydrocarbons using the modified embedded-atom method (MEAM), a reactive semi-empirical many-body potential based on density functional theory and pair potentials. We parameterized the potential by fitting to a large experimental and first-principles (FP) database consisting of 1) bon...
Article
Full-text available
A design of experiments and response surface modeling were performed to investigate the effects of formulation and processing factors on the flexural moduli and strengths of vapor-grown carbon nanofiber (VGCNF)/vinyl ester (VE) nanocomposites. VGCNF type (pristine, surface-oxidized), use of a dispersing agent (no, yes), mixing method (ultrasonicati...
Presentation
Molecular dynamics (MD) simulation is a powerful tool for exploring various materials phenomena at the nanoscale. However, successful prediction of these phenomena and associated material properties relies on the availability and use of an interatomic potential that correctly captures the energetics of the atomic interactions. Recently, a great dea...
Article
A full factorial design of experiments and response surface methodology were used to investigate the effects of formulation, processing, and operating temperature on the viscoelastic properties of vapor-grown carbon nanofiber (VGCNF)/vinyl ester (VE) nanocomposites. Factors included VGCNF type (pristine, oxidized), use of a dispersing agent (DA) (n...
Conference Paper
The effects of vapor-grown carbon nanofiber (VGCNF) weight fraction, applied stress, and temperature on the creep response of VGCNF/vinyl ester (VE) nanocomposites were studied using a central composite design (CCD). Nanocomposite test articles were fabricated by high-shear mixing, casting, curing, and post curing in an open-face mold under a nitro...
Article
The effects of vapor-grown carbon nanofiber (VGCNF) weight fraction, high-shear mixing time, and ultrasonication time on the Izod impact strengths of VGCNF/vinyl ester (VE) nanocomposites were studied using a central composite design. A response surface model (RSM) for predicting impact strengths was developed using regression analysis. RSM predict...
Conference Paper
Full-text available
The effects of vapor-grown carbon nanofiber (VGCNF) weight fraction, applied stress, and temperature on the viscoelastic response (creep compliance) of VGCNF/vinyl ester (VE) nanocomposites were studied using a central composite design (CCD). The nanocomposite test articles were fabricated by high shear mixing, casting, curing, and postcuring in an...
Article
Full-text available
The effects of moulding condition and curing atmosphere on the flexural properties of a neat 33 wt.%-styrene epoxy vinyl ester (VE) were investigated. Specimens were prepared using either open or closed moulds, and thermally cured under either air or nitrogen atmosphere. Four-point bending tests were performed with both the top ("air-side") and the...
Conference Paper
The effects of four critical formulation and processing factors on the flexural moduli and strengths of vapor-grown carbon nanofiber (VGCNF)/vinyl ester (VE) nanocomposites were investigated using a mixed-level full factorial experimental design. The factors included vapor-grown carbon nanofiber (VGCNF) type (pristine, surface-oxidized), use of a d...
Conference Paper
Full-text available
A finite element-based phase-field model was developed to simulate crystal growth in semi-crystalline polymers with various crystal morphologies. The original Kobayashi's phase-field model for solidification of pure materials was adopted to account for polymer crystallization. Evolution of a non-conserved phase-field variable was considered to trac...
Presentation
Molecular dynamics simulations were used to study the effect of vapor-grown carbon nanofiber (VGCNF) surface oxidation on VGCNF-vinyl ester (VE) resin monomer interactions. It was anticipated that the interfacial interactions between resin monomers and the oxidized carbon nanofiber surface would result in different local molar ratios of the resin m...
Article
Full-text available
A design of experiments approach demonstrated how four formulation and processing factors (i.e., nanofiber type, use of dispersing agent, mixing method, and nanofiber weight fraction) affected the dynamic mechanical properties of carbon nanofiber/vinyl ester nanocomposites. Only <0.50 parts of nanofiber per hundred parts resin produced a 20% increa...
Book
Full-text available
The use of nanoreinforcements in automotive structural composites has provided promising improvements in their mechanical properties. For the first time, a robust statistical design of experiments approach was undertaken to demonstrate how key formulation and processing factors (nanofiber type, use of dispersing agent, mixing method, nanofiber weig...
Presentation
The role of interphase, the matrix region immediately surrounding the nanoreinforcement, in polymeric nanocomposites is believed to be pivotal in determining the ultimate mechanical properties of these materials. Though this has been confirmed for thermoplastic matrix nanocomposites, no clear understanding now exists for thermoset matrix nanocompos...
Conference Paper
Full-text available
Recent advances in the field of polymer nanocomposites and nanophased hybrid composites have provided new opportunities in the design and fabrication of novel light-weight structural materials for use in automotive parts. Though preliminary studies show promising improvements in the mechanical, thermal, and other properties of traditional composite...
Article
Full-text available
Modern computational methods have proved invaluable for the design and analysis of structural components using lightweight materials. The challenge of optimizing light-weight materials in the design of industrial components relates to incorporating structure-property relationships within the computational strategy to incur robust de-signs. One effe...
Conference Paper
Full-text available
Nanocomposites are being considered as promising candidates in different automotive structural parts because of their enhanced properties achieved at extremely low reinforcement weight fractions. However, the nano-scale size of these reinforcements poses a serious challenge to the formulation, processing, and fabrication of these nanocomposites. Th...
Conference Paper
Full-text available
The dynamic uniaxial compressive response of neat vinyl ester resin with and without the addition of a dispersing agent and vinyl ester reinforced with both 0.50 and 1.00 parts (by weight) per hundred (parts of) resin of vapor grown carbon nanofibers was analyzed using a classical split Hopkinson pressure bar at strain rates ranging from 750 s -1 t...
Article
In this investigation, the effects of formulation and processing factors on the adhesion between polyurethane (PU) and plasticized poly(vinyl chloride) (pPVC) layers was studied using the Taguchi method for experimental design. Among the many factors, nine parameters were screened and tested at two or three levels, taking advantage of the Taguchi L...

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Hi Pieter,
I'm trying to build a calcite crystal structure using EMC. Can you please provide some help? Thanks!

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Projects (5)
Project
Applying different molecular modeling approaches, from DFT to MD, for analyzing the solvation free energies and surface interactions between the main oxide constituents of the Martian regolith and select ionic liquids (IL's) . Our work will provide general methodologies to screen a list of IL solvents for selective extraction of minerals from the Martian regolith.
Project
This project seeks to design a biphasic polymer/ionic liquid composite membrane with optimal gas separation properties by exploiting the beneficial changes in the ionic liquid-rich phase properties resulting from ionic liquid nano-confinement within a block copolymer platform. Through an integrated experimental and computational research approach, the investigators will elucidate the structure/property/performance relationships between block copolymer size and structure and nano-confined ionic liquid structure to develop stable gas separation membranes of industrial interest. Specifically, the design of a tunable block copolymer platform will be achieved by combining design-of-experiments methods with molecular dynamics simulations to inform experiments. The investigators hypothesize that maxima in chemical permeability and selectivity in ionic liquids exist due to scale-dependent confinement effects resulting from intramolecular ordering. The design of experiments details the use of two copolymers: polystyrene-block-poly(N, N-dimethylaminoethyl methacrylate) (PS-b-DMAEMA) and polystyrene-block-polyethylene glycol (PS-b-PEG). Two ionic liquids have been selected for study: 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)-imide [EMIM][Tf2N] and 1-ethyl-3-methylimidazolium thiocyanate [EMIM][SCN]. During the baseline experiments, the homopolymers of DMAEMA and polystyrene will serve as models of the hydrophilic (polar) and hydrophobic (non-polar) components of the block copolymers. Pure gas permeation of carbon dioxide and methane will be measured to assess gas separation performance of optimal biphasic membranes. Mixed permeation studies will also be conducted. Using simulations, the investigators will predict the polymer/ionic liquid interactions and quantify the nano-confinement effect on carbon dioxide and methane absorption through proper energetic and structural metrics. The investigators will work to increase student awareness of the membrane field by developing research-integrated modules for undergraduate courses in polymer science, membrane science, and molecular simulation.
Project
Dear Colleagues, Polymer–, metal–, and ceramic–matrix nanocomposites have shaped the landscape of novel advanced engineering materials today. With the advent of nanomaterials, new task-specific composites have emerged that exhibit multifunctionality at new levels with tunability of properties surpassing what was possible before. Nanocomposites have found applications in biological, aerospace, automotive, defense, drug delivery, and other wide-ranging systems. It is now possible to create functionally graded, stimuli-responsive, and other smart materials using traditional or recently developed nanocomposite fabrication methods, such as direct mixing, solution mixing, melt-mixing, in situ polymerization, layer-by-layer assembly, etc. The promise of nanocomposites hinges upon the possibility of manipulating matter at nanoscale. Significant research has been focused on unraveling the mechanisms associated with material behavior at this scale. It is a known fact in the engineering of advanced materials that the key to a successful design and deployment of task-specific materials is to decode their processing–structure–property–performance relationships. There are phenomena at the nanoscale that directly drive material response to external stimuli. In nanocomposites, interfacial, interphase, and confinement phenomena often arise due to molecular-level interactions between the material constituents. Molecular dynamics (MD) simulation, a computational technique that uses statistical mechanics to track molecular motion in trajectories, is a powerful tool that can aid researchers in decoding nanoscale phenomena in nanocomposites. Moreover, this tool enables material characterization in terms of its physical, chemical, and mechanical properties. In this Special Issue, we bring the focus to MD simulation in nanocomposites, an exciting topic that we believe has the potential to galvanize the way we design new materials or answer fundamental questions in materials science and engineering. We hope that you share our excitement and are willing to contribute to this rapidly growing field. Dr. Sasan Nouranian Guest Editor https://www.mdpi.com/journal/materials/special_issues/Molecular_Nanocomposites