Article
Polymer Science
Qun Zhang, Dongqing Shao, Peng Xu, Zhouting Jiang
Summary: This study investigated the effect of pulsed and oscillating electric fields on the conformational properties of all-alpha proteins. Molecular dynamics simulations were used to analyze the structural characteristics of the protein samples. The results showed that higher frequencies of the electric field influenced the rapid response to secondary structural transitions, but had a diminished effect on conformational changes measured by RMSD. The dipole moment analysis revealed a direct relationship between the magnitude and frequency of the dipole moment and the strength and frequency of the external electric field. The type of electric field also played a role, with pulsed electric fields leading to larger average values of RMSD and RMSF for the whole protein. Additionally, the secondary structure analysis showed simultaneous transitions of alpha-helix segments to turns or random coils in a pulsed electric field, while different characteristic times were observed in an oscillating electric field. The study also demonstrated that proteins with fewer charged residues or more residues forming alpha-helical structures exhibited higher conformational stability. These findings have important theoretical implications for understanding the effect of frequency and expression form of external electric fields on conformational changes in all-alpha proteins with charged residues and provide guidance for potential applications.
Article
Polymer Science
Ruth M. Muthoka, Pooja S. Panicker, Jaehwan Kim
Summary: This study used molecular dynamics simulation to investigate the alignment of cellulose under an electric field. The results showed that the electric field can induce the orientation of cellulose, and the alignment rate and ability depend on the field strength. Analysis of the cellulose structure revealed no significant effect of the electric field. The study highlights the importance of understanding cellulose alignment for developing new processing techniques.
Article
Chemistry, Applied
Yinli Li, Zihan Yuan, Yuanhong Gao, Zhijie Bao, Na Sun, Songyi Lin
Summary: This study investigates the mechanism of trypsin activation by pulsed electric field (PEF) treatment using chemical experiments and molecular dynamics simulations. The results reveal that PEF treatment improves the interaction between the enzyme and substrate by increasing molecular hydrogen bonds and solvent-accessible surface area, while decreasing rotation radius and random coil content.
Article
Polymer Science
Jingjie Su, Tingting Sun, Yan Wang, Yu Shen
Summary: Molecular dynamics simulation was used to explore the effect of electric field on the structure of Glucagon-like Peptide-2 (GLP-2). The stable α-helix structure of GLP-2 was unwound and transformed into an unstable Turn and Coil structure under the electric field. The degree of unwinding was not linearly related to the electric field intensity, with a maximum at E = 0.5 V/nm. Under weak electric fields, the secondary structure of GLP-2 became looser and chain entropy increased. At a certain electric field strength, the electric force of charged residues reached equilibrium, leading to reduced residue freedom, decreased entropy, increased enthalpy, and enhanced interaction between adjacent residues.
Article
Chemistry, Physical
Pengyu Wang, Benzhi Min, Lan Wei, Xingyu Chen, Zhenqing Wang, Zhong Chen, Shuzhou Li
Summary: In this study, the effects of constant and alternative electric fields on the condensation processes of water vapor were investigated using molecular dynamics simulation. The results showed that the rearrangement of water molecular structure induced by constant electric fields led to increased condensation efficiency, while alternative electric fields resulted in decreased efficiency.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Linyang Dan, Kai Zhang, Zhengyong Huang, Feipeng Wang, Qiang Wang, Jian Li
Summary: In this work, molecular dynamics simulations were conducted to investigate the drift mechanisms of ions and local structure evolution in biological dielectric liquids under external electric fields. The study revealed that the drift velocities of ions increased nonlinearly with the addition of static electric fields and the structural cages formed by biological dielectric molecules played a role in reducing ion transport.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Physics, Applied
Yanxi Ranzhou, Xiao Wang
Summary: In this study, the diffusion properties of charged ions in a phospholipid bilayer under electric field were investigated using molecular dynamics simulations. The results showed that negatively charged ions had stronger diffusion capacity compared to positively charged ions, and the diffusion property of ions increased with ion concentration.
INTERNATIONAL JOURNAL OF MODERN PHYSICS B
(2022)
Article
Chemistry, Physical
Wenqiong Chen, Yongji Guan, Jiao Zhang, Junjie Pei, Xiaoping Zhang, Youquan Deng
Summary: The study utilized molecular dynamics simulations to investigate changes in the vibrational spectrum of the 1-ethyl-3-methylimidazolium hexafluorophosphate ionic liquid under an external electric field. The results show that the intensities of certain vibrational bands increase while others decrease under varying electric field strengths, with associated redshifts observed in some bands.
ACTA PHYSICO-CHIMICA SINICA
(2021)
Article
Engineering, Chemical
Andrea Smith, Xin Dong, Vijaya Raghavan
Summary: Molecular dynamics (MD) simulation is a useful technique in food processing as it helps understand structural changes and optimize processing conditions to achieve desired functions or states.
Article
Chemistry, Physical
Victor Ponce, Diego E. Galvez-Aranda, Jorge M. Seminario
Summary: This study analyzes the charging process in a nanobattery, observing the temperature profiles and Li-ion transport through the solid electrolyte interphase (SEI) and solid-state electrolyte (SSE) under different external electric fields. The calculated open-circuit voltage (OCV) and additional voltage required for charging are discussed, providing insights into the transport paths of Li+ through the SSE and SEI.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Biochemistry & Molecular Biology
Jiri Prusa, Ahmed Taha Ayoub, Djamel Eddine Chafai, Daniel Havelka, Michal Cifra
Summary: In this study, it was found through computer simulation that a strong electric field can alter the structure of microtubules, opening up new possibilities for electromagnetic modulation of biological and artificial materials.
COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL
(2021)
Article
Biochemistry & Molecular Biology
Jiri Prusa, Michal Cifra
Summary: This study demonstrates, for the first time, that the motor domain of Kinesin-1 can be detached from a microtubule by an intense electric field within nanoseconds. The detachment is dependent on the direction and strength of the electric field. The results provide insights into the molecular interactions between electromagnetic fields and biomatter, with potential applications in biomedical and bio-nanotechnological control of protein nanomotors.
COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL
(2023)
Article
Polymer Science
Haruka Yasuoka, Kazuaki Z. Takahashi, Takeshi Aoyagi
Summary: Applying electric fields to liquid crystal elastomers (LCEs) is an efficient method for actuating soft robotics, but it is important to determine the minimum electric field strength and reorientation time for optimizing LCE electrical actuation. Molecular dynamics simulations were conducted to study the relaxation behavior of stress and orientational order in LCE systems under an applied electric field. The results showed that the minimum electric field strength and reorientation time differ for main-chain and side-chain LCEs, suggesting the need for careful design of LCEs at the molecular architecture level for precise soft robotics.
Article
Biochemistry & Molecular Biology
Shasha Liu, Shiling Yuan, Heng Zhang
Summary: This study used molecular dynamics simulation to investigate the transformation and aggregation behavior of oil droplets in O/W emulsions under bidirectional pulsed electric fields. The effect of surfactant on the demulsification of the emulsion was also studied. The simulation results showed that the oil droplets transformed and moved along the direction of the electric field, and surfactant molecules shortened the aggregation time of the droplets.
Article
Chemistry, Physical
Ashkan Bahadoran, Massimiliano Galluzzi, Basim Al-Qargholi, Mohammad Hosein Sabzalian, Farag M. A. Altalbawy, Ibrahem Waleed, Salema K. Hadrawi, Ali Abdul Kadhim Ruhaima, Wael dheaa Kadhim, Davood Toghraie
Summary: Air pollution is a major cause of death worldwide, and reducing pollution for clean air has gained attention. This study investigates the effect of the number of graphene nano-pores on the separation of SiO2 from H2O vapor in the presence of an electric field. The results show that increasing the number of graphene nano-pores increases the passage of water molecules, while the electric field prevents the passage of SiO2 nanoparticles, suggesting potential applications for efficient air purification and monitoring.
Article
Chemistry, Physical
Zhou Yu, Nitash P. Balsara, Oleg Borodin, Andrew A. Gewirth, Nathan T. Hahn, Edward J. Maginn, Kristin A. Persson, Venkat Srinivasan, Michael F. Toney, Kang Xu, Kevin R. Zavadil, Larry A. Curtiss, Lei Cheng
Summary: Electrolytes are crucial for electrochemical storage and conversion devices, yet their complex nature has been a bottleneck in battery development. Recent studies have revealed nanometric aggregates in various electrolytes, impacting ion distribution and transport within bulk electrolytes and at electrode/electrolyte interfaces. Additional research and tools are needed to further understanding of these aggregates and their effects on electrolyte properties.
ACS ENERGY LETTERS
(2022)
Article
Engineering, Chemical
Dinis O. Abranches, Edward J. Maginn, Yamil J. Colon
Summary: This work utilizes thermodynamics-informed Gaussian processes (GPs) and active learning (AL) to model activity coefficients and create phase diagrams. GPs accurately describe activity coefficients of various binary mixtures across wide composition and temperature ranges using synthetic data generated from an excess Gibbs energy model. GPs can also estimate their own uncertainty and identify composition/temperature regions where activity coefficient data provide the most information to the models. AL algorithms targeting phase equilibria were developed based on this information.
Article
Chemistry, Multidisciplinary
Debabrata Moitra, Narges Mokhtari-Nori, Kevin M. Siniard, Liqi Qiu, Juntian Fan, Zhun Dong, Wenda Hu, Hongjun Liu, De-en Jiang, Hongfei Lin, Jianzhi Hu, Meijia Li, Zhenzhen Yang, Sheng Dai
Summary: By harnessing the power of CaO- and SIL-engineered sorbents, high-performance and tunable sorbents in DAC of CO2 were developed. These sorbents exhibited high CO2 uptake capacity, rapid interaction kinetics, facile CO2 releasing, and stable sorption/desorption cycles. Operando DRIFTS analysis and solid-state NMR analysis demonstrated the critical roles of SIL species in low-concentration CO2 capture.
Article
Chemistry, Physical
Ning Wang, Ryan S. DeFever, Edward J. Maginn
Summary: Ionic liquids (ILs) have shown potential for applications involving differential gas solubility. However, accurately estimating full solubility isotherms in ILs is important but challenging. In this study, we developed a method using Hamiltonian replica exchange molecular dynamics combined with alchemical free energy calculations to predict full solubility isotherms. Our results matched experimental data well and we successfully predicted solubility trends in IL mixtures that have not been reported before. This method has the potential to be used for solubility prediction and computational screening of ILs for gas separation applications.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Ning Wang, Montana N. N. Carlozo, Eliseo Marin-Rimoldi, Bridgette J. J. Befort, Alexander W. W. Dowling, Edward J. J. Maginn
Summary: In this study, a machine learning-based workflow was used to optimize the force field parameters of HFCs, improving the prediction capability of their thermophysical properties. The recommended parameter sets showed excellent agreement with experimental data and outperformed previous force fields in the literature.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Jorge L. Galvez Vallejo, Garrett M. Tow, Edward J. Maginn, Buu Q. Pham, Dipayan Datta, Mark S. Gordon
Summary: An ab initio quantum chemical approach is proposed for modeling propellant degradation, employing state-of-the-art bonding analysis techniques and composite methods. A series of potential degradation reactions are devised and accurate thermochemical quantities are obtained using a modified G3 composite method. The calculated heats of formation have an average error of 2 kcal/mol when compared to experimental values.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Biographical-Item
Chemistry, Physical
Edward J. Maginn, Ioannis G. Economou, Randall Q. Snurr, Arup K. Chakraborty
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Physical
Fernando Carmona J. Esteva, Yong Zhang, Yamil J. Colon, Edward J. Maginn
Summary: In this study, we used molecular dynamics simulations to investigate the effects of external electric fields (EEFs) with varying strengths on the glass transition temperature (T(g)) of an ionic liquid. By employing an automated method, we found that T(g) decreases when the EEF exceeds a certain critical strength. This effect is reversible, and glasses prepared with EEFs can recover their original T(g) when heated. Through examining the dynamics and structure of the liquid phase, we determined that the EEF lowers the activation energy for diffusion, thereby reducing the energetic barrier for movement and subsequently affecting T(g). Furthermore, we demonstrated the potential application of this effect in driving an electrified nonvapor compression refrigeration cycle.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Multidisciplinary
Liqi Qiu, Li Peng, Debabrata Moitra, Hongjun Liu, Yuqing Fu, Zhun Dong, Wenda Hu, Ming Lei, De-en Jiang, Hongfei Lin, Jianzhi Hu, Kathryn A. McGarry, Ilja Popovs, Meijia Li, Alexander S. Ivanov, Zhenzhen Yang, Sheng Dai
Summary: This study presents the development of composite sorbents by combining a metal-organic framework with a superbase-derived ionic liquid, which exhibit high-performance direct air capture of CO2 and exceptional cycling stability. Operando spectroscopy analysis reveals rapid CO2 capture kinetics and energy-efficient CO2 releasing behaviors. The confinement effect of the metal-organic framework cavity enhances the interaction strength between the reactive sites in the ionic liquid and CO2, indicating the effectiveness of the hybridization.
Article
Nanoscience & Nanotechnology
Zhun Dong, Wenda Hu, Hongjun Liu, Zhenzhen Yang, Debabrata Moitra, De-en Jiang, Sheng Dai, Jian Zhi Hu, Di Wu, Hongfei Lin
Summary: It is found that treating UiO-66 with methanol solvent and thermal activation can significantly enhance its CO2 adsorption capacity. Methanol treatment effectively removes residual impurities in the micropores of UiO-66 and improves its surface area, pore volume, and void fraction, leading to a close-to-ideal CO2 adsorption capacity.
ACS APPLIED NANO MATERIALS
(2023)
Article
Thermodynamics
Bridgette J. Befort, Alejandro Garciadiego, Jialu Wang, Ke Wang, Gabriela Franco, Edward J. Maginn, Alexander W. Dowling
Summary: Finding and evaluating thermodynamic models applicable to HFC/IL mixtures is crucial for the sustainable phaseout of high global warming potential hydrofluorocarbon refrigerant mixtures. A rigorous workflow for thermodynamic model selection and analysis was proposed, utilizing data science tools to assess the accuracy, predictive capability, and interpretability of the models. The analysis revealed that models with temperature-dependent mixing rules ranked higher in model selection, but still had parameter uncertainty and correlation, indicating the need for data at multiple temperatures.
FLUID PHASE EQUILIBRIA
(2023)
Article
Thermodynamics
Barnabas Agbodekhe, Eliseo Marin-Rimoldi, Yong Zhang, Alexander W. Dowling, Edward J. Maginn
Summary: This study evaluates the ability of molecular dynamics simulations to determine the key thermodynamic and transport properties of refrigerants. It finds that machine learning directed parametrization of classical interatomic force fields can accurately estimate various properties and outperform previously developed literature force fields.
JOURNAL OF CHEMICAL AND ENGINEERING DATA
(2023)
Article
Chemistry, Physical
Ryan W. Smith, Edward J. Maginn
Summary: An efficient variant of the Widom test particle insertion method is presented for computing chemical potentials of gaseous solutes, implemented in the Cassandra Monte Carlo molecular simulation engine. The method includes configurational biasing and accelerated atomic overlap detection, leading to faster calculations without sacrificing accuracy. The method shows good agreement with Hamiltonian replica exchange for estimation of Henry's law constants and absorption isotherms.
MOLECULAR SIMULATION
(2023)
Article
Chemistry, Multidisciplinary
Yujing Tong, Hongjun Liu, Sheng Dai, De-en Jiang
Summary: Researchers have discovered a new type of monolayer covalent fullerene network that shows promising potential as a high-permeance, selective hydrogen separation membrane. These membranes have the best pore size match, a unique funnel-shaped pore, and entropic selectivity, making them ideal for separating H-2 from larger gases such as CO2 and O-2. With excellent hydrogen permeance and high selectivity, these ultrathin membranes surpass the 2008 Robeson upper bounds by a large margin.
Article
Chemistry, Physical
Shinae Kim, Justin A. Conrad, Garrett M. Tow, Edward J. Maginn, Jerry A. Boatz, Mark S. Gordon
Summary: This study examines the intermolecular interaction energies, particularly hydrogen bonds, between clusters of the ionic liquid ethylammonium nitrate (EAN) and 1-amino-1,2,3-triazole (1-AT) based deep eutectic propellants (DeEP). It is found that the strength of hydrogen bonds depends on the size of the system, with the strongest interactions occurring internally in EAN and the weakest interactions between [NO3]- and 1-AT.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
