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You searched for: Subject "carbon dioxide" Remove constraint Subject: "carbon dioxide" Journal Langmuir Remove constraint Journal: Langmuir Publication Year 2019 Remove constraint Publication Year: 2019
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1. Application of the CLAYFF and the DREIDING Force Fields for Modeling of Alkylated Quartz Surfaces

Author:
Abramov, Aleksandr; Iglauer, Stefan
Source:
Langmuir 2019 v.35 no.17 pp. 5746-5752
ISSN:
1520-5827
Subject:
carbon dioxide,   etc   ; carbon; density functional theory; droplets; hydrocarbons; hydrogen; hydrophobicity; models; moieties; oils; oxygen; quartz;     Show all 12 Subjects
Abstract:
... To extend applicability and to overcome limitations of combining rules for nonbond potential parameters, in this study, CLAYFF and DREIDING force fields are coupled at the level of atomic site charges to model quartz surfaces with chemisorpt hydrocarbons. Density functional theory and Bader charge analysis are applied to calculate charges of atoms of the OC bond connecting a quartz crystal and an ...
DOI:
10.1021/acs.langmuir.9b00527

2. Atomistic Study of Dynamic Contact Angles in CO₂–Water–Silica System

Author:
Huang, Pengyu; Shen, Luming; Gan, Yixiang; Maggi, Federico; El-Zein, Abbas; Pan, Zhejun
Source:
Langmuir 2019 v.35 no.15 pp. 5324-5332
ISSN:
1520-5827
Subject:
carbon dioxide,   etc   ; contact angle; equations; molecular dynamics; silica; simulation models;     Show all 6 Subjects
Abstract:
... The dynamic wetting for the CO₂–water–silica system occurring in deep reservoirs is complex because of the interactions among multiple phases. This work aims to quantify the contact angle of CO₂–water flow in the silica channel at six different flow velocities using molecular dynamics. The dynamic contact angle values at different contact line velocities are obtained for the CO₂–water–silica syste ...
DOI:
10.1021/acs.langmuir.9b00076

3. CeO₂-Decorated ?-MnO₂ Nanotubes: A Highly Efficient and Regenerable Sorbent for Elemental Mercury Removal from Natural Gas

Author:
Chalkidis, Anastasios; Jampaiah, Deshetti; Amin, Mohamad Hassan; Hartley, Patrick G.; Sabri, Ylias M.; Bhargava, Suresh K.
Source:
Langmuir 2019 v.35 no.25 pp. 8246-8256
ISSN:
1520-5827
Subject:
carbon dioxide,   etc   ; ceric oxide; hydrogen sulfide; manganese; mercury; nanotubes; natural gas; oxygen; sorbents; surface area; synergism; vapors;     Show all 12 Subjects
Abstract:
... CeO₂ nanoparticle-decorated ?-MnO₂ nanotubes (NTs) were prepared and tested for elemental mercury (Hg⁰) vapor removal in simulated natural gas mixtures at ambient conditions. The composition which had the largest surface area and a relative Ce/Mn atomic weight ratio of around 35% exhibited a maximum Hg⁰ uptake capacity exceeding 20 mg?g?¹ (2 wt %), as determined from measurements of mercury breakt ...
DOI:
10.1021/acs.langmuir.9b00835

4. Competitive Sorption of CO₂ with Gas Mixtures in Nanoporous Shale for Enhanced Gas Recovery from Density Functional Theory

Author:
Liu, Jinlu; Xi, Shun; Chapman, Walter G.
Source:
Langmuir 2019 v.35 no.24 pp. 8144-8158
ISSN:
1520-5827
Subject:
carbon dioxide,   etc   ; Monte Carlo method; adsorption; contact angle; density functional theory; ethane; graphene; methane; models; molecular dynamics; molecular weight; nanopores; permeability; prediction; shale; shale gas; temperature;     Show all 17 Subjects
Abstract:
... CO₂ competitive sorption with shale gas under various conditions from simple to complex pore characteristics is studied using a molecular density functional theory (DFT) that reduces to perturbed chain-statistical associating fluid theory in the bulk fluid region. The DFT model is first verified by grand canonical Monte Carlo simulation in graphite slit pores for pure and binary component systems ...
DOI:
10.1021/acs.langmuir.9b00410

5. CO₂ Sensing Behavior of Calcium-Doped ZnO Thin Film: A Study To Address the Cross-Sensitivity of CO₂ in H₂ and CO Environment

Author:
Ghosh, Abhishek; Zhang, Chen; Zhang, Haifeng; Shi, Sheldon
Source:
Langmuir 2019 v.35 no.32 pp. 10267-10275
ISSN:
1520-5827
Subject:
carbon dioxide,   etc   ; biomass; carbon monoxide; chemical industry; films (materials); fuel combustion; gases; hydrogen; monitoring; pollutants; principal component analysis; synthesis; zinc oxide;     Show all 13 Subjects
Abstract:
... CO₂, CO, and H₂ are the major pollutants in the environment, which are primarily generated during the combustion of the organic compounds. Development of a smart sensor that could address CO₂ sensing and its cross-sensitivity toward CO and H₂ gases is highly advantageous. In this work, an advanced gas sensor is proposed and developed to address the cross-sensitivity of CO₂ sensing in CO and H₂ env ...
DOI:
10.1021/acs.langmuir.9b00724

6. Effect of Nanoscale Surface Textures on Multiphase Flow Dynamics in Capillaries

Author:
Liang, B.; Zarikos, I. M.; Bartels, W. B.; Hassanizadeh, S. M.; Clarens, A.
Source:
Langmuir 2019 v.35 no.22 pp. 7322-7331
ISSN:
1520-5827
Subject:
carbon dioxide,   etc   ; analysis of variance; contact angle; equations; experimental design; glass; hydrochemistry; hydrodynamics; imbibition; ionic strength; models; oils; porous media; prediction; roughness; surface roughness; wettability;     Show all 17 Subjects
Abstract:
... Multiphase flow through porous media is important in a wide range of environmental applications such as enhanced oil recovery and geologic storage of CO₂. Recent in situ observations of the three-phase contact line between immiscible fluid phases and solid surfaces suggest that existing models may not fully capture the effects of nanoscale surface textures, impacting flow prediction. To better cha ...
DOI:
10.1021/acs.langmuir.8b04320

7. Effects of Moisture Contents on Shale Gas Recovery and CO₂ Sequestration

Author:
Zhou, Juan; Jin, Zhehui; Luo, Kai H.
Source:
Langmuir 2019 v.35 no.26 pp. 8716-8725
ISSN:
1520-5827
Subject:
carbon dioxide,   etc   ; adsorption; carbon sequestration; drawdown; greenhouse gas emissions; methane; nanopores; shale; shale gas; water content;     Show all 10 Subjects
Abstract:
... Enhanced recovery of shale gas with CO₂ injection has attracted extensive attention as it combines the advantages of improved efficiency of shale gas recovery and reduced greenhouse gas emissions via CO₂ geological sequestration. On the other hand, the microscopic mechanism of enhanced shale gas recovery with CO₂ injection and the influence of the subsurface water confined in the shale nanopores r ...
DOI:
10.1021/acs.langmuir.9b00862

8. General Method for Synthesizing Transition-Metal Phosphide/N-Doped Carbon Nanomaterials for Hydrogen Evolution

Author:
Jin, Lunqiang; Zhang, Xiang; Zhao, Weifeng; Chen, Shengqiu; Shi, Zhenqiang; Wang, Jingxia; Xie, Yi; Liang, Feng; Zhao, Changsheng
Source:
Langmuir 2019 v.35 no.28 pp. 9161-9168
ISSN:
1520-5827
Subject:
carbon dioxide,   etc   ; carbon; catalysts; electrolysis; energy; hydrogen production; nanoparticles; phosphides; phosphorous acid; potassium hydroxide; salts; sulfuric acid; urea;     Show all 13 Subjects
Abstract:
... Applications of effective and steady metal catalysts for the hydrogen evolution reaction (HER) via electrolysis of water have a huge potential to relax energy crisis and reduce carbon dioxide emission. Herein, we design a simple, facile, and general approach for the synthesis of a series of transition-metal phosphide nanoparticles embedded in N-doped carbon (NC) nanomaterials using metal salts, ab ...
DOI:
10.1021/acs.langmuir.9b01302

9. In Situ ¹³C NMR Spectroscopy Study of CO₂/CH₄ Mixture Adsorption by Metal–Organic Frameworks: Does Flexibility Influence Selectivity?

Author:
Sin, Maria; Kavoosi, Negar; Rauche, Marcus; Pallmann, Julia; Paasch, Silvia; Senkovska, Irena; Kaskel, Stefan; Brunner, Eike
Source:
Langmuir 2019 v.35 no.8 pp. 3162-3170
ISSN:
1520-5827
Subject:
carbon dioxide,   etc   ; adsorption; coordination polymers; gases; methane; natural gas; nuclear magnetic resonance spectroscopy; quantitative analysis; temperature;     Show all 9 Subjects
Abstract:
... Metal–organic frameworks are promising candidates for selective separation processes such as CO₂ removal from methane (natural gas sweetening). Framework flexibility, that is, the ability of a MOF lattice to change its structure as a function of parameters like pressure, temperature, and type of adsorbed molecules, is only observed for some special compounds. The main question of our present work ...
DOI:
10.1021/acs.langmuir.8b03554

10. Kinetics and Mechanism of Aspartic Acid Adsorption and Its Explosive Decomposition on Cu(100)

Author:
Karagoz, Burcu; Reinicker, Aaron; Gellman, Andrew J.
Source:
Langmuir 2019 v.35 no.8 pp. 2925-2933
ISSN:
1520-5827
Subject:
carbon dioxide,   etc   ; X-ray photoelectron spectroscopy; acetonitrile; adsorption; aspartic acid; copper; decarboxylation; deuterium; isotope labeling;     Show all 9 Subjects
Abstract:
... The mechanism and kinetics of aspartic acid (Asp, HO₂CCH(NH₂)CH₂CO₂H) decomposition on Cu(100) have been studied using X-ray photoemission spectroscopy and temperature-programmed reaction spectroscopy. We investigate the Asp decomposition mechanism in detail using unlabeled d-Asp and isotopically labeled l-Asp-4-¹³C (HO₂CCH(NH₂)CH₂¹³CO₂H), l-Asp-d₇ (DO₂CCD(ND₂)CD₂CO₂D), l-Asp-2,3,3-d₃ (HO₂CCD(NH₂) ...
DOI:
10.1021/acs.langmuir.8b03482

11. Nitrogen Amelioration-Driven Carbon Dioxide Capture by Nanoporous Polytriazine

Author:
Chaudhary, Monika; Muhammad, Raeesh; Ramachandran, C. N.; Mohanty, Paritosh
Source:
Langmuir 2019 v.35 no.14 pp. 4893-4901
ISSN:
1520-5827
Subject:
carbon dioxide,   etc   ; adsorbents; cyanuric chloride; density functional theory; melamine; microwave treatment; nanopores; nitrogen; nitrogen content; solvents; surface area; temperature; texture;     Show all 13 Subjects
Abstract:
... Nitrogen-enriched nanoporous polytriazines (NENPs) have been synthesized by ultrafast microwave-assisted condensation of melamine and cyanuric chloride. The experimental conditions have been optimized to tune the textural properties by synthesizing materials at different times, temperatures, microwave powers, and solvent contents. The maximum specific surface area (SABET) of 840 m² g–¹ was estimat ...
DOI:
10.1021/acs.langmuir.9b00643

12. Nonionic Aliphatic Polycarbonate Diblock Copolymers Based on CO₂, 1,2-Butylene Oxide, and mPEG: Synthesis, Micellization, and Solubilization

Author:
Kunze, Lena; Tseng, Shih-Yu; Schweins, Ralf; Sottmann, Thomas; Frey, Holger
Source:
Langmuir 2019 v.35 no.15 pp. 5221-5231
ISSN:
1520-5827
Subject:
carbon dioxide,   etc   ; carbon; composite polymers; copolymerization; emulsions; epoxides; gel chromatography; micelles; molecular weight; neutron diffraction; nuclear magnetic resonance spectroscopy; oils; polyethylene glycol; solubilization; surface tension; surfactants; temperature; thermal properties;     Show all 18 Subjects
Abstract:
... Carbon dioxide (CO₂) is a renewable carbon source that is easily available in high purity and is utilized as a co-monomer in the direct ring-opening polymerization of epoxides to obtain aliphatic polycarbonates. In this work, degradable aliphatic polycarbonate diblock copolymers (mPEG-b-PBC) are synthesized via catalytic copolymerization of CO₂ and 1,2-butylene oxide, starting from monomethoxy pol ...
DOI:
10.1021/acs.langmuir.8b04265

13. On the Performance of Confined Deep Eutectic Solvents and Ionic Liquids for Separations of Carbon Dioxide from Methane: Molecular Dynamics Simulations

Author:
Shen, Yan; Abedin, Rubaiyet; Hung, Francisco R.
Source:
Langmuir 2019 v.35 no.10 pp. 3658-3671
ISSN:
1520-5827
Subject:
carbon dioxide,   etc   ; adsorption; choline; diffusivity; ethylene glycol; graphene; ionic liquids; levulinic acid; methane; molecular dynamics; nanopores; permeability; simulation models; solubility; temperature; titanium dioxide;     Show all 16 Subjects
Abstract:
... Classical molecular dynamics simulations were used to investigate the performance of slit graphite and titania (rutile) pores of 5.2 nm in width, partially and completely filled with deep eutectic solvents (DESs) or ionic liquids (ILs), for gas separations of a carbon dioxide–methane mixture of 5:95 molar ratio and temperatures and pressures on the order of 318 K and 100 bar, respectively. The DES ...
DOI:
10.1021/acs.langmuir.8b03990

14. Spacer-Assisted Amine-Coiled Carbon Nanotubes for CO₂ Capture

Author:
Deng, Mengmeng; Park, Hyung Gyu
Source:
Langmuir 2019 v.35 no.13 pp. 4453-4459
ISSN:
1520-5827
Subject:
carbon dioxide,   etc   ; absorbents; adsorbents; adsorption; air; carbon; carbon nanotubes; desorption; heat; models; nanowires; polyethyleneimine; siloxanes; tertiary amines;     Show all 14 Subjects
Abstract:
... Architecture of a DNA-wrapped carbon nanotube (CNT) inspires rational design of a polymer-wrapped CNT effective for CO₂ capture. Polyethyleneimine (PEI) selected as a spiral wrapper of CNT is modified by insertion of spacer molecules loaded with amino groups such as siloxanes and purine to enhance the CO₂ capture performance. A porous adsorbent made by packing these functional nanowires (e.g., PEI ...
DOI:
10.1021/acs.langmuir.8b03980

15. Sugar-Based Organogelators for Various Applications

Author:
Prathap, Annamalai; Sureshan, Kana M.
Source:
Langmuir 2019 v.35 no.18 pp. 6005-6014
ISSN:
1520-5827
Subject:
carbon dioxide,   etc   ; absorption; cotton; fluorescence; gelation; glass; lectins; metal ions; oil spills; oils; organogels; polystyrenes; silica; sugars;     Show all 14 Subjects
Abstract:
... In this Feature Article, we discuss the design strategy, syntheses, and the self-assembly of various sugar-based gelators to form organogels. We illustrate the use of organogels formed by these sugar-based gelators for various applications such as (a) development of scratch-free, shatter-free, soft-optical devices using oil gels formed by mannitol-based gelators, (b) marine oil-spill recovery usin ...
DOI:
10.1021/acs.langmuir.9b00506

16. Surface Properties of Alkoxysilane Layers Grafted in Supercritical Carbon Dioxide

Author:
Sananes Israel, Susan; Rébiscoul, Diane; Odorico, Michael; Flaud, Valérie; Ayral, André
Source:
Langmuir 2019 v.35 no.7 pp. 2792-2800
ISSN:
1520-5827
Subject:
carbon dioxide,   etc   ; X-ray photoelectron spectroscopy; X-ray reflectivity; atomic force microscopy; contact angle; models; physicochemical properties; silica; temperature; thiols;     Show all 10 Subjects
Abstract:
... Silicon oxide surface properties can be easily modified by grafting alkoxysilane molecules. Here, we studied the structure and the morphology of ultrathin layers prepared by the grafting of alkoxysilanes having different head groups (thiol, amine, and iodo) in supercritical carbon dioxide (CO₂) on model plane silicon oxide surfaces. Several characterization techniques (X-ray reflectivity, water co ...
DOI:
10.1021/acs.langmuir.8b03826

17. Switchable Oil-in-Water Emulsions Stabilized by Like-Charged Surfactants and Particles at Very Low Concentrations

Author:
Xu, Maodong; Xu, Lifei; Lin, Qi; Pei, Xiaomei; Jiang, Jianzhong; Zhu, Haiyan; Cui, Zhenggang; Binks, Bernard P.
Source:
Langmuir 2019 v.35 no.11 pp. 4058-4067
ISSN:
1520-5827
Subject:
carbon dioxide,   etc   ; aluminum oxide; desorption; droplets; emulsions; homogenization; nanoparticles; nitrogen; oil-water interface; oils; surfactants; zeta potential;     Show all 12 Subjects
Abstract:
... A novel CO₂/N₂ switchable n-decane-in-water emulsion was prepared, which is stabilized by a CO₂/N₂ switchable surfactant [N′-dodecyl-N,N-dimethylacetamidine (DDMA)] in cationic form in combination with positively charged alumina nanoparticles at concentrations as low as 0.01 mM and 0.001 wt %, respectively. The particles do not adsorb at the oil–water interface but remain dispersed in the aqueous ...
DOI:
10.1021/acs.langmuir.8b04159

18. Tuning Both Surface Chemistry and Porous Properties of Polymer-Derived Porous Carbons for High-Performance Gas Adsorption

Author:
Liu, Shan; Sui, Zhu-Yin; Wang, Tian-Xiong; Zhou, Hang-Yu; Liu, Yu-Wen; Han, Bao-Hang
Source:
Langmuir 2019 v.35 no.24 pp. 7650-7658
ISSN:
1520-5827
Subject:
carbon dioxide,   etc   ; X-ray photoelectron spectroscopy; adsorbents; adsorption; catalysts; ethanol; formaldehyde; hydrochloric acid; nitrogen; nitrogen content; polymerization; polymers; pyrroles; scanning electron microscopy; solvents; temperature;     Show all 16 Subjects
Abstract:
... In this study, we have prepared novel pyrrole–formaldehyde polymers through polymerizing pyrrole and formaldehyde in the mixture solvent of water and ethanol by using hydrochloric acid as a catalyst. The as-synthesized polymers possess a nitrogen content of 6.7 atom % and are composed of spherical particles with the diameter of approximately 1–3 μm. A series of nitrogen-doped porous carbons with h ...
DOI:
10.1021/acs.langmuir.9b00147

19. Water-in-CO₂ Microemulsions Stabilized by Fluorinated Cation–Anion Surfactant Pairs

Author:
Sagisaka, Masanobu; Saito, Tatsuya; Yoshizawa, Atsushi; Rogers, Sarah E.; Guittard, Frédéric; Hill, Christopher; Eastoe, Julian; Blesic, Marijana
Source:
Langmuir 2019 v.35 no.9 pp. 3445-3454
ISSN:
1520-5827
Subject:
carbon dioxide,   etc   ; Fourier transform infrared spectroscopy; emulsions; micelles; neutron diffraction; solubilization; solvents; stabilizers; surface tension; surfactants;     Show all 10 Subjects
Abstract:
... High-water-content water-in-supercritical CO₂ (W/CO₂) microemulsions are considered to be green, universal solvents, having both polar and nonpolar domains. Unfortunately, these systems generally require environmentally unacceptable stabilizers like long and/or multifluorocarbon-tail surfactants. Here, a series of catanionic surfactants having more environmentally friendly fluorinated C₄–C₆ tails ...
DOI:
10.1021/acs.langmuir.8b03942