Study of modified PVDF membranes with high-capacity adsorption features using Quantum mechanics, Monte Carlo, and Molecular Dynamics Simulations

Insights into the morphology and gas separation characteristics of methylene diisocyanate (MDI)-functionalized nanoTiO2 polyurethane: quantum mechanics and molecular simulations studies

(2023) Iman Salahshoori et al.   Journal of Materials Research and Technology-JMR&T

Hydrophilized Ultrafiltration Membranes Synthesized from Acrylic Acid Grafted Polyethersulfone for Downstream Processing of Therapeutic Insulin and Cobalamin

(2022) N. Shiva Prasad et al.   APPLIED BIOCHEMISTRY AND BIOTECHNOLOGY

Extraction of volatile organic compounds from water and wastewater by vacuum-driven membrane process: A comprehensive review

(2022) Saeed Fatima et al.   CHEMICAL ENGINEERING JOURNAL

Molecular dynamics simulation of Polyacrylonitrile membrane performance in an aqueous environment for water purification

(2022) ZiYing Zhang et al.   Journal of Water Process Engineering

Adsorption behaviour of boron nitride nanosheets towards the positive, negative and the neutral antibiotics: Insights from first principle studies

(2022) Anshul Yadav et al.   Journal of Water Process Engineering

A deep insight of solubility behavior, mechanical quantum, thermodynamic, and mechanical properties of Pebax-1657 polymer blends with various types of vinyl polymers: A mechanical quantum and molecular dynamics simulation study

(2022) Iman Salahshoori et al.   JOURNAL OF MOLECULAR LIQUIDS

Ag, Au, Pt, and Au-Pt nanoclusters in [N1114][C1SO3] ionic liquid: A molecular dynamics study

(2022) Majid Namayandeh Jorabchi et al.   JOURNAL OF MOLECULAR LIQUIDS

A molecular simulation study on amine-functionalized silica/polysulfone mixed matrix membrane for mixed gas separation

(2022) Khadija Asif et al.   CHEMOSPHERE

Sustainable bioelectrochemical systems for bioenergy generation via waste treatment from petroleum industries

(2022) Sanath Kondaveeti et al.   FUEL

Quasi-Universal Solubility Behavior of Light Gases in Imidazolium-Based Ionic Liquids with Varying Anions: A Molecular Dynamics Simulation Study

(2021) Majid Namayandeh Jorabchi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Modeling and simulation for design and analysis of membrane-based separation processes

(2021) Ravichand Kancherla et al.   COMPUTERS & CHEMICAL ENGINEERING

Molecular dynamics simulation of carbon peapod-like nanomaterials in desalination process

(2021) Mohsen Abbaspour et al.   DESALINATION

Molecular modeling investigation on mechanism of cationic dyes removal from aqueous solutions by mesoporous materials

(2021) Zahra Heidari et al.   JOURNAL OF MOLECULAR LIQUIDS

Molecular dynamic simulations and quantum chemical calculations of adsorption process using amino-functionalized silica

(2021) Yan Cao et al.   JOURNAL OF MOLECULAR LIQUIDS

Elevated performance of the neat, hybrid and composite membranes by the addition of nanoparticles (ZIF-67): A molecular dynamics study

(2021) Iman Salahshoori et al.   POLYMER BULLETIN

Adsorption of methylene blue cationic dye onto brookite and rutile phases of titanium dioxide: Quantum chemical and molecular dynamic simulation studies

(2021) M. Khnifira et al.   INORGANIC CHEMISTRY COMMUNICATIONS

Evaluation of the effect of silica nanoparticles, temperature and pressure on the performance of PSF/PEG/SiO2 mixed matrix membranes: A molecular dynamics simulation (MD) and design of experiments (DOE) study

(2021) Iman Salahshoori et al.   JOURNAL OF MOLECULAR LIQUIDS

Improvement efficiency of the of poly (ether-block-amide) -Cellulose acetate (Pebax-CA) blend by the addition of nanoparticles (MIL-53 and NH2-MIL-53): A molecular dynamics study

(2021) Iman Salahshoori et al.   JOURNAL OF POLYMER RESEARCH

Preparation of modified membrane of polyvinylidene fluoride (PVDF) and evaluation of anti-fouling features and high capability in water/oil emulsion separation

(2021) Kamran Valizadeh et al.   Journal of the Taiwan Institute of Chemical Engineers

Superhydrophilic spinel ceramic membranes for oily emulsion wastewater treatment

(2021) Linxin Zhong et al.   Journal of Water Process Engineering

Separation of H2O/CO2 Mixtures by MFI Membranes: Experiment and Monte Carlo Study

(2021) Alexander Wotzka et al.   Membranes

Recovery of Manganese Ions from Aqueous Solutions with Cyanex 272 Using Emulsion Liquid Membrane Technique: A Design of Experiment Study

(2021) Iman Salahshoori et al.   Journal of Sustainable Metallurgy

Condensation‐Assisted Separation of Alkanes by Silica Membranes with Wide Pore Size Distribution

(2021) Phuong Nguyen Xuan Vo et al.   CHEMIE INGENIEUR TECHNIK

Superhydrophilic PVDF Membrane Modified by Norepinephrine/Acrylic Acid via Self-Assembly for Efficient Separation of an Oil-in-Water Emulsion

(2021) Wenlong Ding et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Photocatalytic membrane reactors for produced water treatment and reuse: Fundamentals, affecting factors, rational design, and evaluation metrics

(2021) Lin Chen et al.   JOURNAL OF HAZARDOUS MATERIALS

Fabrication of modified PVDF membrane in the presence of PVI polymer and evaluation of its performance in the filtration process

(2021) Kamran Valizadeh et al.   JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY

Cisplatin uptake and release assessment from hydrogel synthesized in acidic and neutral medium: An experimental and molecular dynamics simulation study

(2021) Iman Salahshoori et al.   JOURNAL OF MOLECULAR LIQUIDS

Investigation of doped carbon nanotubes on desalination process using molecular dynamics simulations

(2021) Mohsen Abbaspour et al.   JOURNAL OF MOLECULAR LIQUIDS

Inner Surface Hydrophilic Modification of PVDF Membrane with Tea Polyphenols/Silica Composite Coating

(2021) Qiang Xu et al.   Polymers

Progress in the modification of polyvinyl chloride (PVC) membranes: A performance review for wastewater treatment

(2021) Tausif Ahmad et al.   Journal of Water Process Engineering

Membrane fouling mitigation techniques for oily wastewater: A short review

(2021) Asmat Ullah et al.   Journal of Water Process Engineering

Molecular dynamics and quantum simulation of different cationic dyes removal from contaminated water using UiO-66 (Zr)-(COOH)2 metal–organic framework

(2021) Li Feng et al.   JOURNAL OF MOLECULAR LIQUIDS

CO2/CH4 mixed gas separation using poly(ether-b-amide)-ZnO nanocomposite membranes: Experimental and molecular dynamics study

(2020) Farid Amirkhani et al.   POLYMER TESTING

Fouling behavior of poly(vinylidene fluoride) (PVDF) ultrafiltration membrane by polyvinyl alcohol (PVA) and chemical cleaning method

(2020) Weijie Ding et al.   CHINESE JOURNAL OF CHEMICAL ENGINEERING

Investigation of experimental results and D-optimal design of hafnium ion extraction from aqueous system using emulsion liquid membrane technique

(2020) Iman Salahshoori et al.   Journal of the Iranian Chemical Society

The effect of silica nanoparticles on polysulfone–polyethylene glycol (PSF/PEG) composite membrane on gas separation and rheological properties of nanocomposites

(2020) Iman Salahshoori et al.   POLYMER BULLETIN

A review of oily wastewater treatment using ultrafiltration membrane: A parametric study to enhance the membrane performance

(2020) Tausif Ahmad et al.   Journal of Water Process Engineering

Molecular dynamics simulation and DFT calculations on the oil-water mixture separation by single-walled carbon nanotubes

(2020) Liang Zeng et al.   APPLIED SURFACE SCIENCE

Polyethersulfone-polyvinylpyrrolidone composite membranes: Effects of polyvinylpyrrolidone content and polydopamine coating on membrane morphology, structure and performances

(2020) Yanna Wu et al.   CHINESE JOURNAL OF CHEMICAL ENGINEERING

Oil-water separation performance of aligned single walled carbon nanotubes membrane: A reactive molecular dynamics simulation study

(2020) Yi Liu et al.   JOURNAL OF MOLECULAR LIQUIDS

Molecular dynamic simulation of performance of modified BAMO/AMMO copolymers and their effects on mechanical properties of energetic materials

(2020) Ke Wang et al.   Scientific Reports

Enhancing the Antibacterial Properties of PVDF Membrane by Hydrophilic Surface Modification Using Titanium Dioxide and Silver Nanoparticles

(2020) Kajeephan Samree et al.   Membranes

Fabrication of superhydrophilic PVDF membranes by one-step modification with eco-friendly phytic acid and polyethyleneimine complex for oil-in-water emulsions separation

(2020) Xinjuan Zeng et al.   CHEMOSPHERE

Optimal synthesis of high fouling-resistant PVC-based ultrafiltration membranes with tunable surface pore size distribution and ultralow water contact angle for the treatment of oily wastewater

(2020) Tausif Ahmad et al.   SEPARATION AND PURIFICATION TECHNOLOGY

Molecular simulation on the mechanical and thermal properties of carbon nanowire modified cellulose insulating paper

(2020) Dongyuan Du et al.   COMPOSITE STRUCTURES

PMWCNT/PVDF ultrafiltration membranes with enhanced antifouling properties intensified by electric field for efficient blood purification

(2019) Caini Liu et al.   JOURNAL OF MEMBRANE SCIENCE

3-Aminopropyltriethoxysilane-aided cross-linked chitosan membranes for gas separation: grand canonical Monte Carlo and molecular dynamics simulations

(2019) Hossein Riasat Harami et al.   JOURNAL OF MOLECULAR MODELING

Membrane-based separation for oily wastewater: A practical perspective

(2019) Henry J. Tanudjaja et al.   WATER RESEARCH

Cationic dyes adsorption by Na-Montmorillonite Nano Clay: Experimental study combined with a theoretical investigation using DFT-based descriptors and molecular dynamics simulations

(2019) Rachid El Haouti et al.   JOURNAL OF MOLECULAR LIQUIDS

Hierarchical multiscale analysis of polyimide films by molecular dynamics simulation: Investigation of thermo-mechanical properties

(2019) Huanyu Lei et al.   POLYMER

Mass transfer through PDMS/zeolite 4A MMMs for hydrogen separation: Molecular dynamics and grand canonical Monte Carlo simulations

(2019) Hossein Riasat Harami et al.   INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER

Investigation of the gas permeability properties from polysulfone/polyethylene glycol composite membrane

(2019) Danial Nasirian et al.   POLYMER BULLETIN

Surface modification of PVDF membranes for treating produced waters by direct contact membrane distillation

(2019) Zahra Anari et al.   SEPARATION AND PURIFICATION TECHNOLOGY

The effect of ZIF-90 particle in Pebax/PSF composite membrane on the transport properties of CO2, CH4 and N2 gases by molecular dynamics simulation method

(2019) Ali hatami et al.   CHINESE JOURNAL OF CHEMICAL ENGINEERING

Fabrication of antifouling membranes by blending poly(vinylidene fluoride) with cationic polyionic liquid

(2019) Shusu Shen et al.   JOURNAL OF APPLIED POLYMER SCIENCE

Improved antifouling and self-cleaning ability of PVDF ultrafiltration membrane grafted with polymer brushes for oily water treatment

(2019) Sakineh Pourziad et al.   JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY

Synthesis, DFT calculations and molecular docking study of mixed ligand metal complexes containing 4,4′-dimethyl-2,2′-bipyridyl as α-glucosidase inhibitors

(2019) Davut Avcı et al.   JOURNAL OF MOLECULAR STRUCTURE

Preparation and characterization of amphiphilic copolymer PVDF-g-PMABS and its application in improving hydrophilicity and protein fouling resistance of PVDF membrane

(2018) Fengtao Chen et al.   APPLIED SURFACE SCIENCE

Fabrication of an efficient system for Zn ions removal from industrial wastewater based on graphene oxide nanosheets decorated with highly crystalline polyaniline nanofibers (GO-PANI): Experimental and ab initio quantum mechanics approaches

(2018) Mohammad Ramezanzadeh et al.   CHEMICAL ENGINEERING JOURNAL

Dynamic Monte Carlo simulations of effects of nanoparticle on polymer crystallization in polymer solutions

(2018) Zhouzhou Gu et al.   COMPUTATIONAL MATERIALS SCIENCE

Grand canonical Monte Carlo and molecular dynamics simulations of the structural properties, diffusion and adsorption of hydrogen molecules through poly(benzimidazoles)/nanoparticle oxides composites

(2018) Abdollah Khosravanian et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Understanding membrane pore-wetting in the membrane distillation of oil emulsions via molecular dynamics simulations

(2018) Sadiye Velioğlu et al.   JOURNAL OF MEMBRANE SCIENCE

Segregation-induced in situ hydrophilic modification of poly (vinylidene fluoride) ultrafiltration membranes via sticky poly (ethylene glycol) blending

(2018) Hongguang Sun et al.   JOURNAL OF MEMBRANE SCIENCE

A smart membrane with antifouling capability and switchable oil wettability for high-efficiency oil/water emulsions separation

(2018) Yahui Cai et al.   JOURNAL OF MEMBRANE SCIENCE

Application of the solubility parameter concept to assist with oral delivery of poorly water-soluble drugs - a PEARRL review

(2018) Sandra Jankovic et al.   JOURNAL OF PHARMACY AND PHARMACOLOGY

Understanding membrane fouling by oil-in-water emulsion via experiments and molecular dynamics simulations

(2018) Melike Begum Tanis-Kanbur et al.   JOURNAL OF MEMBRANE SCIENCE

Preparation of Fouling-Resistant and Self-Cleaning PVDF Membrane via Surface-Initiated Atom Transfer Radical Polymerization for Emulsified Oil/Water Separation

(2018) Sakineh Pourziad et al.   CANADIAN JOURNAL OF CHEMICAL ENGINEERING

Membrane-based separation of potential emerging pollutants

(2018) Suhas P. Dharupaneedi et al.   SEPARATION AND PURIFICATION TECHNOLOGY

Effects of different functional groups in graphene nanofiber on the mechanical property of polyvinyl alcohol composites by the molecular dynamic simulations

(2018) Yuhua Wang et al.   JOURNAL OF MOLECULAR LIQUIDS

Prediction of properties of silica nanoparticle/hydroxyapatite fiber reinforced Bis-GMA/TEGDMA composites using molecular dynamics

(2018) Sumit Sharma et al.   COMPUTATIONAL MATERIALS SCIENCE

Mitigation of HA, BSA and oil/water emulsion fouling of PVDF Ultrafiltration Membranes by SiO2-g-PEGMA nanoparticles

(2018) Bharti Saini et al.   Journal of Water Process Engineering

Investigation and comparative study of the quantum molecular descriptors derived from the theoretical modeling and Monte Carlo simulation of two new macromolecular polyepoxide architectures TGEEBA and HGEMDA

(2018) R. Hsissou et al.   JOURNAL OF KING SAUD UNIVERSITY SCIENCE

Separation of gases by using pristine, composite and nanocomposite polymeric membranes: A molecular dynamics simulation study

(2017) Karim Golzar et al.   JOURNAL OF MEMBRANE SCIENCE

Facile fabrication of superhydrophilic membranes consisted of fibrous tunicate cellulose nanocrystals for highly efficient oil/water separation

(2017) Qiaoyun Cheng et al.   JOURNAL OF MEMBRANE SCIENCE

Development of smart poly(vinylidene fluoride)-graft-poly(acrylic acid) tree-like nanofiber membrane for pH-responsive oil/water separation

(2017) Bowen Cheng et al.   JOURNAL OF MEMBRANE SCIENCE

Molecular dynamics and Monte Carlo simulation of the structural properties, diffusion and adsorption of poly (amide-6-b-ethylene oxide)/Faujasite mixed matrix membranes

(2017) Mostafa Dehghani et al.   JOURNAL OF MOLECULAR LIQUIDS

Molecular dynamics simulation and Monte Carlo study of transport and structural properties of PEBA 1657 and 2533 membranes modified by functionalized POSS-PEG material

(2017) Mahdieh Pazirofteh et al.   JOURNAL OF MOLECULAR LIQUIDS

Effect of pristine and functionalized single- and multi-walled carbon nanotubes on CO2 separation of mixed matrix membranes based on polymers of intrinsic microporosity (PIM-1): a molecular dynamics simulation study

(2017) Karim Golzar et al.   JOURNAL OF MOLECULAR MODELING

A simple guiding principle for the temperature dependence of the solubility of light gases in imidazolium-based ionic liquids derived from molecular simulations

(2017) Daniela Kerlé et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A modified mussel-inspired method to fabricate TiO2 decorated superhydrophilic PVDF membrane for oil/water separation

(2016) Heng Shi et al.   JOURNAL OF MEMBRANE SCIENCE

Research on structures, mechanical properties, and mechanical responses of TKX-50 and TKX-50 based PBX with molecular dynamics

(2016) Song Ma et al.   JOURNAL OF MOLECULAR MODELING

Synthesis, characterization, molecular docking, DNA binding, cytotoxicity and DFT studies of 1-(4-methoxyphenyl)-3-(pyridine-3-ylmethyl)thiourea

(2016) Md Mushtaque et al.   JOURNAL OF MOLECULAR STRUCTURE

The thermo-mechanical properties estimation of fullerene-reinforced resin epoxy composites by molecular dynamics simulation – A comparative study

(2016) F. Jeyranpour et al.   POLYMER

Synthesis, characterization and performance studies of polysulfone and polysulfone/polymer-grafted bentonite based ultrafiltration membranes for the efficient separation of oil field oily wastewater

(2016) Shashikant Kumar et al.   PROCESS SAFETY AND ENVIRONMENTAL PROTECTION

Effects of composition ratio on the properties of poly(vinyl alcohol)/poly(acrylic acid) blend membrane: A molecular dynamics simulation study

(2016) Qinghua Wei et al.   MATERIALS & DESIGN

Treatment of oily waste water by PVP grafted PVDF ultrafiltration membranes

(2015) Xin Huang et al.   CHEMICAL ENGINEERING JOURNAL

Persian Gulf desalination using air gap membrane distillation: Numerical simulation and theoretical study

(2015) Morteza Asghari et al.   DESALINATION

Membrane technology enhancement in oil–water separation. A review

(2015) M. Padaki et al.   DESALINATION

Investigation of submerged membrane photocatalytic reactor (sMPR) operating parameters during oily wastewater treatment process

(2014) C.S. Ong et al.   DESALINATION

Study of nanostructure characterizations and gas separation properties of poly(urethane–urea)s membranes by molecular dynamics simulation

(2014) Masoud Amani et al.   JOURNAL OF MEMBRANE SCIENCE

Molecular simulation study of PAMAM dendrimer composite membranes

(2014) Sepideh Amjad-Iranagh et al.   JOURNAL OF MOLECULAR MODELING

Amphiphilic poly(vinyl chloride)-g-poly[poly(ethylene glycol) methylether methacrylate] copolymer for the surface hydrophilicity modification of poly(vinylidene fluoride) membrane

(2013) Xi-Sheng Shao et al.   JOURNAL OF APPLIED POLYMER SCIENCE

Molecular modeling of poly(benzoxazole-co-imide) membranes: A structure characterization and performance investigation

(2013) Kai-Shiun Chang et al.   JOURNAL OF MEMBRANE SCIENCE

Molecular simulation study of penetrant gas transport properties into the pure and nanosized silica particles filled polysulfone membranes

(2013) Karim Golzar et al.   JOURNAL OF MEMBRANE SCIENCE

Improved surface property of PVDF membrane with amphiphilic zwitterionic copolymer as membrane additive

(2012) Jian-Hua Li et al.   APPLIED SURFACE SCIENCE

Antifouling PVDF ultrafiltration membranes incorporating PVDF-g-PHEMA additive via atom transfer radical graft polymerizations

(2012) Yan Sui et al.   JOURNAL OF MEMBRANE SCIENCE

Effect of polydopamine deposition conditions on fouling resistance, physical properties, and permeation properties of reverse osmosis membranes in oil/water separation

(2012) Sirirat Kasemset et al.   JOURNAL OF MEMBRANE SCIENCE

Theoretical study on the relationship between the molecular structure and corrosion inhibition efficiency of long alkyl side chain acetamide and isoxazolidine derivatives

(2012) Yesim S. Kara et al.   Protection of Metals and Physical Chemistry of Surfaces

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

(2012) Marcus D Hanwell et al.   Journal of Cheminformatics

QM/MM simulation of liquid water with an adaptive quantum region

(2011) Noam Bernstein et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The electrostatic potential: an overview

(2011) Jane S. Murray et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

A simplified method for preparation of hydrophilic PVDF membranes from an amphiphilic graft copolymer

(2009) N. Awanis Hashim et al.   JOURNAL OF MEMBRANE SCIENCE

Antifouling poly(vinylidene fluoride) ultrafiltration membranes containing amphiphilic comb polymer additive

(2009) Jong Kwan Koh et al.   JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS

Preparation and characterization of a thin continuous faujasite membrane on tubular porous mullite support

(2008) M. Asghari et al.   DESALINATION