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Molecular Simulations of Energy Materials
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Molecular Simulations of Energy Materials

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Physical Chemistry".

Deadline for manuscript submissions: closed (28 February 2025) | Viewed by 14910

Special Issue Editors

Dr. Viorel Chihaia

E-Mail Website
Guest Editor
Surface Chemistry and Catalysis Lab., Institute of Physical Chemistry Ilie Murgulescu, Romanian Academy, Bucharest, Romania
Interests: energy materials; materials science; HPC parallel algorithms; solid state calculations; molecular dynamics; Monte Carlo simulations; quantum chemistry calculations; multiscale simulation methods
Dr. Godehard Sutmann

E-Mail Website
Guest Editor
Forschungszentrum Jülich GmbH, Institute for Advanced Simulation (IAS), Jülich Supercomputing Centre (JSC), Wilhelm-Johnen-Straße, 52425 Jülich, Germany
Interests: parallel computing; long range interactions; stochastic processes; Monte Carlo; molecular dynamics

Special Issue Information

Dear Colleagues,

The increasing energy consumption and the depletion of energy resources put a high pressure on the scientific community to find new materials for the generation, storage, and use of energy, in a clean and sustainable way that does not harm the environment. The different phenomena that occur in the various fields of energy materials sciences are very complex and may concurrently take place at different space (ranging from atomic, nano-, meso-, to macro-scale) and time scales (from femtoseconds to day and years or even centuries). The experimental investigations are fundamental in the study of environment and energy related phenomena. However, our understanding of the structure and behaviour of the energy materials under aggressive environment, in particular concerning phenomena taking place at the microscopic scale, is still very limited. The tools offered by the computer molecular sciences may play an important role in the analysis and the description of the mechanisms of these phenomena. The particularity of molecular simulations applied to the energy materials comes from the special systems and new parameters that are of importance in the characterization of the environment and energy materials. The static, Molecular Dynamics and Monte Carlo simulations based on intra- and intermolecular forces determined at quantum, classical, and coarse graining levels are of great importance to better understand the experimental data about environment and energy systems. The electronic structure of energy materials and derived systems plays an important role in the meso- and macro-scale behaviour of the materials, and a quantum approach is required. The atomistic and coarse grained methods based on the estimation of the energy and of the interatomic interaction forces by atomistic and coarse-grained force fields allow the reduction of the computing time and the investigation of larger systems and phenomena occurring at longer time scales. The coupling of the particle-based and continuum methods in multi-resolution and multiscale tools is desired for a deeper understanding of the environment and energy related materials and phenomena. This Special Issue will provide up-to-date information on computational methods for energy materials.

Dr. Viorel Chihaia
Dr. Godehard Sutmann
Guest Editors

Manuscript Submission Information

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Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • energy materials
  • molecular simulation
  • molecular dynamics
  • Monte Carlo simulations
  • quantum computation
  • electronic structure
  • intra- and intermolecular forces

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Published Papers (8 papers)

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Research

21 pages, 6244 KiB  
Article
Parametric Studies of Polyacrylamide Adsorption on Calcite Using Molecular Dynamics Simulation
by Keat Yung Hue, Jin Hau Lew, Omar K. Matar, Paul F. Luckham and Erich A. Müller
Molecules 2025, 30(2), 285; https://doi.org/10.3390/molecules30020285 - 13 Jan 2025
Cited by 1 | Viewed by 786
Abstract
This study investigates the efficacy of polyacrylamide-based polymers, specifically hydrolysed polyacrylamide (HPAM), in reducing solids production within carbonate reservoirs. Building on our earlier simulation approach, molecular simulations were conducted to examine how these polymers adsorb onto calcite, the main mineral found in carbonate [...] Read more.
This study investigates the efficacy of polyacrylamide-based polymers, specifically hydrolysed polyacrylamide (HPAM), in reducing solids production within carbonate reservoirs. Building on our earlier simulation approach, molecular simulations were conducted to examine how these polymers adsorb onto calcite, the main mineral found in carbonate formations. The adsorption process was affected by several factors, including polymer molecular weight, charge density, temperature, and salinity. Generally, increased molecular weight, charge density, and temperature resulted in higher adsorption rates. The effect of salinity was more nuanced, as salt-bridging and charge-screening effects created competing influences. The simulation outcomes correspond closely with experimental results, offering valuable insights for designing and optimizing polymer-based strategies aimed at controlling solids production in carbonate reservoirs. Full article
(This article belongs to the Special Issue Molecular Simulations of Energy Materials)
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10 pages, 811 KiB  
Article
Simulation of Solvatochromic Phenomena in Xanthione Using Explicit Solvent Methods
by Anjay Manian, Zifei Chen, Rohan J. Hudson and Salvy P. Russo
Molecules 2024, 29(23), 5609; https://doi.org/10.3390/molecules29235609 - 27 Nov 2024
Viewed by 624
Abstract
Xanthione is a sulfated polycyclic aromatic hydrocarbon which exhibits unique anti-Kasha properties and substantial sensitivity to its medium. Due to this sensitivity however, this makes xanthione-based systems very difficult to simulate. Further, xanthione’s is understood to be come more photostable in the presence [...] Read more.
Xanthione is a sulfated polycyclic aromatic hydrocarbon which exhibits unique anti-Kasha properties and substantial sensitivity to its medium. Due to this sensitivity however, this makes xanthione-based systems very difficult to simulate. Further, xanthione’s is understood to be come more photostable in the presence of a highly polar medium, however whether these photophysical properties could be taken advantage of for certain applications remains to be seen. In clarifying long-held beliefs of specific solvent effects, we apply a rigorous theoretical solvent analysis in both implicit and explicit solvent mediums to elucidate a more complete description of solvent polarity sensitivity in xanthione using both quantum chemical and molecular dynamics techniques. Not only was it found that explicit solvation methods are vital in an accurate description of the system, only a handful of explicit solvent molecules in the simulation are required to yield an appropriate electronic description. This short work is vital to devising future applications for xanthione-based and other quantum technologies, and is an important foundation stone on this journey. Full article
(This article belongs to the Special Issue Molecular Simulations of Energy Materials)
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12 pages, 668 KiB  
Article
Population and Energy Transfer Dynamics in an Open Excitonic Quantum Battery
by Zhe Liu and Gabriel Hanna
Molecules 2024, 29(4), 889; https://doi.org/10.3390/molecules29040889 - 17 Feb 2024
Viewed by 1286
Abstract
In a previous study, we proposed an open quantum network model of a quantum battery (QB) that possesses dark states owing to its structural exchange symmetries. While in a dark state, the QB is capable of storing an exciton without any environment-induced population [...] Read more.
In a previous study, we proposed an open quantum network model of a quantum battery (QB) that possesses dark states owing to its structural exchange symmetries. While in a dark state, the QB is capable of storing an exciton without any environment-induced population losses. However, when the structural exchange symmetry is broken, the QB begins to discharge the exciton towards its exit site. In this article, we start by demonstrating that this QB is not only loss-free with respect to exciton population during the storage phase, but also with respect to the QB energy. We then explore the exciton population and energy transfer dynamics of the QB during the discharge phase over a wide range of site energies, bath temperatures, and bath reorganization energies. Our results shed light on how to optimize the QB’s population and energy transfer dynamics for different purposes. Full article
(This article belongs to the Special Issue Molecular Simulations of Energy Materials)
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14 pages, 4958 KiB  
Article
Exploring Spin Distribution and Electronic Properties in FeN4-Graphene Catalysts with Edge Terminations
by Ismail Can Oguz, Frederic Jaouen and Tzonka Mineva
Molecules 2024, 29(2), 479; https://doi.org/10.3390/molecules29020479 - 18 Jan 2024
Cited by 2 | Viewed by 1828
Abstract
Understanding the spin distribution in FeN4-doped graphene nanoribbons with zigzag and armchair terminations is crucial for tuning the electronic properties of graphene-supported non-platinum catalysts. Since the spin-polarized carbon and iron electronic states may act together to change the electronic properties of [...] Read more.
Understanding the spin distribution in FeN4-doped graphene nanoribbons with zigzag and armchair terminations is crucial for tuning the electronic properties of graphene-supported non-platinum catalysts. Since the spin-polarized carbon and iron electronic states may act together to change the electronic properties of the doped graphene, we provide in this work a systematic evaluation using a periodic density-functional theory-based method of the variation of spin-moment distribution and electronic properties with the position and orientation of the FeN4 defects, and the edge terminations of the graphene nanoribbons. Antiferromagnetic and ferromagnetic spin ordering of the zigzag edges were considered. We reveal that the electronic structures in both zigzag and armchair geometries are very sensitive to the location of FeN4 defects, changing from semi-conducting (in-plane defect location) to half-metallic (at-edge defect location). The introduction of FeN4 defects at edge positions cancels the known dependence of the magnetic and electronic proper-ties of undoped graphene nanoribbons on their edge geometries. The implications of the reported results for catalysis are also discussed in view of the presented electronic and magnetic properties. Full article
(This article belongs to the Special Issue Molecular Simulations of Energy Materials)
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14 pages, 4032 KiB  
Article
Modulating Optoelectronic and Elastic Properties of Anatase TiO2 for Photoelectrochemical Water Splitting
by Akbar Hussain, Abdur Rauf, Ejaz Ahmed, Muhammad Saleem Khan, Shabeer Ahmad Mian and Joonkyung Jang
Molecules 2023, 28(7), 3252; https://doi.org/10.3390/molecules28073252 - 5 Apr 2023
Cited by 13 | Viewed by 2719
Abstract
Titanium dioxide (TiO2) has been investigated for solar-energy-driven photoelectrical water splitting due to its suitable band gap, abundance, cost savings, environmental friendliness, and chemical stability. However, its poor conductivity, weak light absorption, and large indirect bandgap (3.2 eV) has limited its [...] Read more.
Titanium dioxide (TiO2) has been investigated for solar-energy-driven photoelectrical water splitting due to its suitable band gap, abundance, cost savings, environmental friendliness, and chemical stability. However, its poor conductivity, weak light absorption, and large indirect bandgap (3.2 eV) has limited its application in water splitting. In this study, we precisely targeted these limitations using first-principle techniques. TiO2 only absorbs near-ultraviolet radiation; therefore, the substitution (2.1%) of Ag, Fe, and Co in TiO2 significantly altered its physical properties and shifted the bandgap from the ultraviolet to the visible region. Cobalt (Co) substitution in TiO2 resulted in high absorption and photoconductivity and a low bandgap energy suitable for the reduction in water without the need for external energy. The calculated elastic properties of Co-doped TiO2 indicate the ductile nature of the material with a strong average bond strength. Co-doped TiO2 exhibited fewer microcracks with a mechanically stable composition. Full article
(This article belongs to the Special Issue Molecular Simulations of Energy Materials)
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17 pages, 3134 KiB  
Article
The Stability of a Mixed-Phase Barium Cerium Iron Oxide under Reducing Conditions in the Presence of Hydrogen
by Benjamin Rosen and Karl Sohlberg
Molecules 2023, 28(3), 1429; https://doi.org/10.3390/molecules28031429 - 2 Feb 2023
Cited by 2 | Viewed by 1501
Abstract
Metal oxide perovskite materials show promise for use as hydrogen separation membranes, but metal oxides can dehydrate in the presence of hydrogen to the point of decomposition. The stability of a material in the presence of hydrogen is necessary for an effective hydrogen [...] Read more.
Metal oxide perovskite materials show promise for use as hydrogen separation membranes, but metal oxides can dehydrate in the presence of hydrogen to the point of decomposition. The stability of a material in the presence of hydrogen is necessary for an effective hydrogen separation membrane. The stability of a mixed phase metal oxide perovskite (BaCe0.85Fe0.15O3-δ-BaCe0.15Fe0.85O3-δ) was investigated using first-principles thermodynamics calculations based on density functional theory to examine the possible reduction processes on the surface of the material. It was found that for either phase of the material, the loss of H2 becomes thermodynamically favorable over the formation of oxygen vacancies once oxygen vacancy defects exist on the surface. Additionally, both phases of the material become more stable with respect to the dehydration or loss of oxygen with increasing concentrations of surface oxygen vacancies. Under the conditions of commercial hydrogen production (~400–1100 K), it is more thermodynamically favorable for H2 to desorb from the BaCe0.85Fe0.15O3-δ phase. Examination of the atomic-scale structure indicates that the degree of coordination of surface metal atoms in this material may control the stability of the material in reducing environments. Full article
(This article belongs to the Special Issue Molecular Simulations of Energy Materials)
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11 pages, 6957 KiB  
Article
Molecular Dynamics Investigation of Wettability Alteration of Quartz Surface under Thermal Recovery Processes
by Mohammadali Ahmadi and Zhangxin Chen
Molecules 2023, 28(3), 1162; https://doi.org/10.3390/molecules28031162 - 24 Jan 2023
Cited by 5 | Viewed by 2171
Abstract
One of the primary methods for bitumen and heavy oil recovery is a steam-assisted gravity drainage (SAGD) process. However, the mechanisms related to wettability alteration under the SAGD process still need to be fully understood. In this study, we used MD simulation to [...] Read more.
One of the primary methods for bitumen and heavy oil recovery is a steam-assisted gravity drainage (SAGD) process. However, the mechanisms related to wettability alteration under the SAGD process still need to be fully understood. In this study, we used MD simulation to evaluate the wettability alteration under a steam injection process for bitumen and heavy oil recovery. Various oil droplets with different asphaltene contents were considered to determine the effect of an asphaltene content on the adsorption of the oil droplets onto quartz surfaces and wettability alteration. Based on the MD simulation outputs, the higher the asphaltene content, the higher the adsorption energy between the bitumen/heavy oil and quartz surfaces due to coulombic interactions. Additionally, the quartz surfaces became more oil-wet at temperatures well beyond the water boiling temperature; however, they were extremely water-wet at ambient conditions. The results of this work provide in-depth information regarding wettability alteration during in situ thermal processes for bitumen and heavy oil recovery. Furthermore, they provide helpful information for optimizing the in situ thermal processes for successful operations. Full article
(This article belongs to the Special Issue Molecular Simulations of Energy Materials)
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17 pages, 2940 KiB  
Article
In Silico Screening of Metal−Organic Frameworks and Zeolites for He/N2 Separation
by Ivan V. Grenev and Vladimir Yu. Gavrilov
Molecules 2023, 28(1), 20; https://doi.org/10.3390/molecules28010020 - 20 Dec 2022
Cited by 4 | Viewed by 2547
Abstract
In silico screening of 10,143 metal−organic frameworks (MOFs) and 218 all-silica zeolites for adsorption-based and membrane-based He and N2 separation was performed. As a result of geometry-based prescreening, structures having zero accessible surface area (ASA) and pore limiting diameter (PLD) less than [...] Read more.
In silico screening of 10,143 metal−organic frameworks (MOFs) and 218 all-silica zeolites for adsorption-based and membrane-based He and N2 separation was performed. As a result of geometry-based prescreening, structures having zero accessible surface area (ASA) and pore limiting diameter (PLD) less than 3.75 Å were eliminated. So, both gases can be adsorbed and pass-through MOF and zeolite pores. The Grand canonical Monte Carlo (GCMC) and equilibrium molecular dynamics (EMD) methods were used to estimate the Henry’s constants and self-diffusion coefficients at infinite dilution conditions, as well as the adsorption capacity of an equimolar mixture of helium and nitrogen at various pressures. Based on the obtained results, adsorption, diffusion and membrane selectivities as well as membrane permeabilities were calculated. The separation potential of zeolites and MOFs was evaluated in the vacuum and pressure swing adsorption processes. In the case of membrane-based separation, we focused on the screening of nitrogen-selective membranes. MOFs were demonstrated to be more efficient than zeolites for both adsorption-based and membrane-based separation. The analysis of structure–performance relationships for using these materials for adsorption-based and membrane-based separation of He and N2 made it possible to determine the ranges of structural parameters, such as pore-limiting diameter, largest cavity diameter, surface area, porosity, accessible surface area and pore volume corresponding to the most promising MOFs for each separation model discussed in this study. The top 10 most promising MOFs were determined for membrane-based, vacuum swing adsorption and pressure swing adsorption separation methods. The effect of the electrostatic interaction between the quadrupole moment of nitrogen molecules and MOF atoms on the main adsorption and diffusion characteristics was studied. The obtained results can be used as a guide for selection of frameworks for He/N2 separation. Full article
(This article belongs to the Special Issue Molecular Simulations of Energy Materials)
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