4.6 Article

A force field for bio-polymers in ionic liquids (BILFF) - part 2: cellulose in [EMIm][OAc]/water mixtures

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Review Materials Science, Paper & Wood

Cellulose and the role of hydrogen bonds: not in charge of everything

Malin Wohlert et al.

Summary: In the cellulose scientific community, hydrogen bonding is often exaggerated in its importance, as it is just one of several molecular interactions and relatively weak, sensitive to the environment.

CELLULOSE (2022)

Review Polymer Science

Progress on chemical modification of cellulose in green solvents

Wenjiao Ge et al.

Summary: Cellulose is an excellent candidate for sustainable materials with its good availability, renewability, biodegradability, and biocompatibility. However, its poor solubility in water and common organic solvents restricts chemical modification to heterogeneous conditions or limited systems. Recent advancements in green solvents have enabled more efficient and sustainable chemical modification of cellulose.

POLYMER CHEMISTRY (2022)

Article Chemistry, Physical

A force field for bio-polymers in ionic liquids (BILFF) - part 1: [EMIm][OAc]/water mixtures

Eliane Roos et al.

Summary: The study presents a novel force field, BILFF, for bio-polymers in ionic liquids, with optimized parameters to reproduce microscopic structure and dissolution process. The optimized force field successfully captures important properties and non-trivial effects in molecular dynamics simulations, and shows good agreement with experimental data validation.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Article Chemistry, Physical

TRAVIS-A free analyzer for trajectories from molecular simulation

M. Brehm et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Biochemistry & Molecular Biology

Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions

Martin Brehm et al.

MOLECULES (2020)

Article Chemistry, Physical

Glucose in dry and moist ionic liquid: vibrational circular dichroism, IR, and possible mechanisms

Jan Blasius et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

Article Chemistry, Physical

Triazolium-Based Ionic Liquids: A Novel Class of Cellulose Solvents

Martin Brehm et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2019)

Review Chemistry, Multidisciplinary

Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields

Dmitry Bedrov et al.

CHEMICAL REVIEWS (2019)

Article Chemistry, Physical

Transferable, Polarizable Force Field for Ionic Liquids

Kateryna Goloviznina et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

Article Biochemistry & Molecular Biology

Dissolution of cellulose in ionic liquid and water mixtures as revealed by molecular dynamics simulations

Bharat Manna et al.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2019)

Article Chemistry, Physical

Cation influence on heterocyclic ammonium ionic liquids: a molecular dynamics study

Promit Ray et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)

Article Chemistry, Physical

Simulating structure and dynamics in small droplets of 1-ethyl-3-methylimidazolium acetate

Martin Brehm et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

Article Chemistry, Physical

Virtual Site OPLS Force Field for Imidazolium-Based Ionic Liquids

Brian Doherty et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2018)

Article Chemistry, Physical

Liquid Water Confined in Cellulose with Variable Interfacial Hydrophilicity

Tobias Watermann et al.

ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS (2018)

Article Chemistry, Physical

Influence of Electronic Polarization on the Structure of Ionic Liquids

Jesse G. McDaniel et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)

Review Chemistry, Multidisciplinary

Nanocellulose, a Versatile Green Platform: From Biosources to Materials and Their Applications

Bejoy Thomas et al.

CHEMICAL REVIEWS (2018)

Article Chemistry, Physical

Revisiting OPLS Force Field Parameters for Ionic Liquid Simulations

Brian Doherty et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Article Chemistry, Physical

Is Carbene Formation Necessary for Dissolving Cellulose in Ionic Liquids?

Sascha Gehrke et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2017)

Article Materials Science, Paper & Wood

Surface tension of concentrated cellulose solutions in 1-ethyl-3-methylimidazolium acetate

Jeremias Schuermann et al.

CELLULOSE (2016)

Article Chemistry, Multidisciplinary

Predictive screening of ionic liquids for dissolving cellulose and experimental verification

Yan-Rong Liu et al.

GREEN CHEMISTRY (2016)

Article Chemistry, Physical

Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory

Daniel G. A. Smith et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)

Article Multidisciplinary Sciences

Cellulose Nanofibers as a Modifier for Rheology, Curing and Mechanical Performance of Oil Well Cement

Xiuxuan Sun et al.

SCIENTIFIC REPORTS (2016)

Article Chemistry, Physical

Dissolving process of a cellulose bunch in ionic liquids: a molecular dynamics study

Yao Li et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

Article Chemistry, Multidisciplinary

Cation does matter: how cationic structure affects the dissolution of cellulose in ionic liquids

Benlian Lu et al.

GREEN CHEMISTRY (2014)

Review Pharmacology & Pharmacy

A review of bacterial cellulose-based drug delivery systems: their biochemistry, current approaches and future prospects

Muhammad Mustafa Abeer et al.

JOURNAL OF PHARMACY AND PHARMACOLOGY (2014)

Article Chemistry, Multidisciplinary

CP2K: atomistic simulations of condensed matter systems

Juerg Hutter et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)

Article Chemistry, Multidisciplinary

Responsive Photonic Hydrogels Based on Nanocrystalline Cellulose

Joel A. Kelly et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2013)

Article Chemistry, Physical

Understanding the evaporation of ionic liquids using the example of 1-ethyl-3-methylimidazolium ethylsulfate

Friedrich Malberg et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

Liquid Structure and Cluster Formation in Ionic Liquid/Water Mixtures - An Extensive ab initio Molecular Dynamics Study on 1-Ethyl-3-Methylimidazolium Acetate/Water Mixtures - Part 2

Martin Brehm et al.

ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS (2013)

Review Chemistry, Multidisciplinary

Ionic liquid processing of cellulose

Hui Wang et al.

CHEMICAL SOCIETY REVIEWS (2012)

Article Chemistry, Physical

CL&P: A generic and systematic force field for ionic liquids modeling

Jose N. Canongia Lopes et al.

THEORETICAL CHEMISTRY ACCOUNTS (2012)

Article Chemistry, Medicinal

TRAVIS - A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories

Martin Brehm et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)

Article Chemistry, Multidisciplinary

Effect of the Damping Function in Dispersion Corrected Density Functional Theory

Stefan Grimme et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Article Chemistry, Physical

Understanding the Interactions of Cellulose with Ionic Liquids: A Molecular Dynamics Study

Hanbin Liu et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2010)

Review Chemistry, Physical

Development of OPLS-AA Force Field Parameters for 68 Unique Ionic Liquids

Somisetti V. Sambasivarao et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

Article Chemistry, Multidisciplinary

PACKMOL: A Package for Building Initial Configurations for Molecular Dynamics Simulations

L. Martinez et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)

Article Chemistry, Physical

Refined potential model for atomistic simulations of ionic liquid [bmim][PF6]

B. L. Bhargava et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases

Joost VandeVondele et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Review Chemistry, Multidisciplinary

Biomass to biofuels, a chemical perspective

Leo Petrus et al.

GREEN CHEMISTRY (2006)

Article Computer Science, Interdisciplinary Applications

QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach

J VandeVondele et al.

COMPUTER PHYSICS COMMUNICATIONS (2005)

Article Chemistry, Physical

Modeling ionic liquids using a systematic all-atom force field

JNC Lopes et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2004)

Article Chemistry, Physical

A refined force field for molecular simulation of imidazolium-based ionic liquids

ZP Liu et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2004)

Article Chemistry, Physical

Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew

HW Horn et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

An efficient orbital transformation method for electronic structure calculations

J VandeVondele et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Multidisciplinary

Crystal structure and hydrogen-bonding system in cellulose 1β from synchrotron X-ray and neutron fiber diffraction

Y Nishiyama et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2002)

Article Chemistry, Organic

The first Bischler-Napieralski cyclization in a room temperature ionic liquid

ZMA Judeh et al.

TETRAHEDRON LETTERS (2002)

Article Chemistry, Multidisciplinary

Dissolution of cellose with ionic liquids

RP Swatloski et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2002)

Review Chemistry, Multidisciplinary

Catalytic reactions in ionic liquids

R Sheldon

CHEMICAL COMMUNICATIONS (2001)

Review Materials Science, Multidisciplinary

Bacterial cellulose - a masterpiece of nature's arts

M Iguchi et al.

JOURNAL OF MATERIALS SCIENCE (2000)