Binquan Luan
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View article: Advancing synthesis-free and enzyme-free rewritable DNA memory through frameshift encoding and nanopore duplex interruption decoding
Advancing synthesis-free and enzyme-free rewritable DNA memory through frameshift encoding and nanopore duplex interruption decoding Open
DNA data storage is a promising alternative to conventional storage due to high density, low energy consumption, durability, and ease of replication. While information can be encoded into DNA via synthesis, high costs and the lack of rewri…
View article: Molecular diffusion enhanced performance evaluation of metal-organic frameworks for CO2 capture
Molecular diffusion enhanced performance evaluation of metal-organic frameworks for CO2 capture Open
Molecular diffusion is a fundamental property that limits the performance of solid sorbents in carbon dioxide capture and separation applications. Unique to each sorbent, gas diffusion is determined by the physical and chemical interaction…
View article: Combining Machine-Learning and Classical Potentials for Grand Canonical Monte Carlo Simulation of Chemisorption
Combining Machine-Learning and Classical Potentials for Grand Canonical Monte Carlo Simulation of Chemisorption Open
Chemisorption, characterized by the strong and highly selective chemical bonding formation between a gas molecule and a solid sorbent, plays a critical role in various applications such as surface functionalization, carbon capture, and hyd…
View article: Simulating CO2 diffusivity in rigid and flexible Mg-MOF-74 with machine-learning force fields
Simulating CO2 diffusivity in rigid and flexible Mg-MOF-74 with machine-learning force fields Open
The flexibility of metal–organic frameworks (MOFs) affects their gas adsorption and diffusion properties. However, reliable force fields for simulating flexible MOFs are lacking. As a result, most atomistic simulations so far have been car…
View article: pyMSER -- An open-source library for automatic equilibration detection in molecular simulations
pyMSER -- An open-source library for automatic equilibration detection in molecular simulations Open
Automated molecular simulations are used extensively for predicting material properties. Typically, these simulations exhibit two regimes: a dynamic equilibration part, followed by a steady state. For extracting observable properties, the …
View article: Unsupervised and supervised AI on molecular dynamics simulations reveals complex characteristics of HLA-A2-peptide immunogenicity
Unsupervised and supervised AI on molecular dynamics simulations reveals complex characteristics of HLA-A2-peptide immunogenicity Open
Immunologic recognition of peptide antigens bound to class I major histocompatibility complex (MHC) molecules is essential to both novel immunotherapeutic development and human health at large. Current methods for predicting antigen peptid…
View article: CRAFTED: An exploratory database of simulated adsorption isotherms of nanoporous materials
CRAFTED: An exploratory database of simulated adsorption isotherms of nanoporous materials Open
Overview The files in this repository compose the Charge-dependent, Reproducible, Accessible, Forcefield-dependent, and Temperature-dependent Exploratory Database (CRAFTED) of adsorption isotherms. This dataset contains the simulation of C…
View article: CRAFTED: An exploratory database of simulated adsorption isotherms of nanoporous materials
CRAFTED: An exploratory database of simulated adsorption isotherms of nanoporous materials Open
Overview The files in this repository compose the Charge-dependent, Reproducible, Accessible, Forcefield-dependent, and Temperature-dependent Exploratory Database (CRAFTED) of adsorption isotherms. This dataset contains the simulation of C…
View article: A multi-cycle pump for efficient separation of CO2 or other trace gas from a mixture of gases
A multi-cycle pump for efficient separation of CO2 or other trace gas from a mixture of gases Open
An idealized gas separation pump is described for a membrane filtration system that conserves compressional energy by transferring it from one component to another operating at a different phase of the compression-decompression cycle. An e…
View article: MDLab: AI frameworks for carbon capture and battery materials
MDLab: AI frameworks for carbon capture and battery materials Open
There is a growing urgency to discover better materials that capture CO 2 from air and improve battery performance. An important step is to search large databases of materials properties to find examples that resemble known carbon capture …
View article: AI powered, automated discovery of polymer membranes for carbon capture
AI powered, automated discovery of polymer membranes for carbon capture Open
The generation of molecules with artificial intelligence (AI) or, more specifically, machine learning (ML), is poised to revolutionize materials discovery. Potential applications range from development of potent drugs to efficient carbon c…
View article: CRAFTED: An exploratory database of simulated adsorption isotherms of nanoporous materials
CRAFTED: An exploratory database of simulated adsorption isotherms of nanoporous materials Open
Overview The files in this repository compose the Charge-dependent, Reproducible, Accessible, Forcefield-dependent, and Temperature-dependent Exploratory Database (CRAFTED) of adsorption isotherms. This dataset contains the simulation of C…
View article: Topological Design of Unprecedented Metal‐Organic Frameworks Featuring Multiple Anion Functionalities and Hierarchical Porosity for Benchmark Acetylene Separation
Topological Design of Unprecedented Metal‐Organic Frameworks Featuring Multiple Anion Functionalities and Hierarchical Porosity for Benchmark Acetylene Separation Open
Separation of acetylene (C 2 H 2 ) from carbon dioxide (CO 2 ) or ethylene (C 2 H 4 ) is industrially important but still challenging so far. Herein, we developed two novel robust metal organic frameworks AlFSIX‐Cu‐TPBDA (ZNU‐8) with znv t…
View article: A process-level perspective of the impact of molecular force fields on the computational screening of MOFs for carbon capture
A process-level perspective of the impact of molecular force fields on the computational screening of MOFs for carbon capture Open
The question we pose in this study is to what extent the ranking of metal organic frameworks (MOFs) for adsorption-based carbon capture, and the selection of top performers identified in Pressure Swing Adsorption (PSA) process modelling, d…
View article: A process-level perspective of the impact of molecular force fields on the computational screening of MOFs for carbon capture
A process-level perspective of the impact of molecular force fields on the computational screening of MOFs for carbon capture Open
The question we pose in this study is to what extent the ranking of metal organic frameworks (MOFs) for adsorption-based carbon capture, and the selection of top performers identified in PSA process modelling, depends on the choice of the …
View article: CRAFTED: An exploratory database of simulated adsorption isotherms of metal-organic frameworks
CRAFTED: An exploratory database of simulated adsorption isotherms of metal-organic frameworks Open
Overview The files in this repository compose the Charge-dependent, Reproducible, Accessible, Forcefield-dependent, and Temperature-dependent Exploratory Database (CRAFTED) of adsorption isotherms. This dataset contains the simulation of C…
View article: CRAFTED - An exploratory database of simulated adsorption isotherms of metal-organic frameworks
CRAFTED - An exploratory database of simulated adsorption isotherms of metal-organic frameworks Open
Overview The files in this repository compose the Charge-dependent, Reproducible, Accessible, Forcefield-dependent, and Temperature-dependent Exploratory Database (CRAFTED) of adsorption isotherms. This dataset contains the simulation of C…
View article: CCDC 2192747: Experimental Crystal Structure Determination
CCDC 2192747: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2192746: Experimental Crystal Structure Determination
CCDC 2192746: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2192745: Experimental Crystal Structure Determination
CCDC 2192745: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2192744: Experimental Crystal Structure Determination
CCDC 2192744: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: A process-level perspective of the impact of molecular force fields on the computational screening of MOFs for carbon capture
A process-level perspective of the impact of molecular force fields on the computational screening of MOFs for carbon capture Open
The question we pose in this study is to what extent the ranking of metal organic frameworks (MOFs) for pressure swing adsorption-based carbon capture depends on the choice of the commonly available forcefields.
View article: CRAFTED -- An exploratory database of simulated adsorption isotherms of metal-organic frameworks
CRAFTED -- An exploratory database of simulated adsorption isotherms of metal-organic frameworks Open
Grand Canonical Monte Carlo is an important method for performing molecular-level simulations and assisting the study and development of nanoporous materials for gas capture application. These simulations are based on the use of force fiel…
View article: CRAFTED - An exploratory database of simulated adsorption isotherms of metal-organic frameworks
CRAFTED - An exploratory database of simulated adsorption isotherms of metal-organic frameworks Open
Overview The files in this repository compose the Charge-dependent, Reproducible, Accessible, Forcefield-dependent, and Temperature-dependent Exploratory Database (CRAFTED) of adsorption isotherms. This dataset contains the simulation of C…
View article: AI powered, automated discovery of polymer membranes for carbon capture
AI powered, automated discovery of polymer membranes for carbon capture Open
The generation of molecules with Artificial Intelligence (AI) is poised to revolutionize materials discovery. Potential applications range from development of potent drugs to efficient carbon capture and separation technologies. However, e…