| 项目编号: | 1604369
|
| 项目名称: | Collaborative Research: SusCHEM: Hybrid mixed-resolution solvation models for chemical processing in ionic liquids |
| 作者: | Steven Lustig
|
| 承担单位: | Northeastern University
|
| 批准年: | 2016
|
| 开始日期: | 2016-09-01
|
| 结束日期: | 2019-08-31
|
| 资助金额: | 179998
|
| 资助来源: | US-NSF
|
| 项目类别: | Standard Grant
|
| 国家: | US
|
| 语种: | 英语
|
| 特色学科分类: | Engineering - Chemical, Bioengineering, Environmental, and Transport Systems
|
| 英文关键词: | ionic liquid
; chemical processing
; research
; multiscale model
; further processing
; collaborative research
; hybrid mixed-resolution solvation model
; multiscale solvent model
; collaborative project
; efficient chemical process
; west virginia university research corporation
; molecular solvation
|
| 英文摘要: | 1605744 / 1604369
PIs: Ismail, Ahmed / Bardhan, Jaydeep
Institution: West Virginia University Research Corporation / Northeastern University
Title: Collaborative Research: SusCHEM: Hybrid mixed-resolution solvation models for chemical processing in ionic liquids
A major bottleneck in the quest for large-scale replacement of petroleum feedstocks with ones derived from cellulosic biomass is the difficulty posed by the physical, chemical, and biological pretreatments that are necessary for converting the native biomass into industrially-useful feedstocks. And while the mechanical and biological pretreatment routes are largely well understood, substantial uncertainty remains in how to chemically pretreat biomass to enable further processing. The goal of this collaborative project is to advance multiscale models of molecular solvation to better understand dissolution of cellulosic biomass in ionic liquids. Ionic liquids are an important class of materials, which have a broad spectrum of applications. The project will (i) apply multiscale solvent models to ionic liquids; (ii) establish the use of X-ray solution scattering experiments to validate multiscale models; (iii) apply these models to understand why small concentrations of dissolved water limit cellulose dissolution; and (iv) integrate research with education and outreach efforts to advance cross-disciplinary training and broaden STEM participation.
The proposed research will elucidate the fundamental relationships between ionic liquid structure and performance, and how these relationships depend on temperature and water content. These dependencies are key to enabling the rational engineering of ionic liquids for robust performance during chemical processing in ionic liquids. The computational techniques that will be developed will link the microscopic details with macroscopic behavior using a novel multiscale approach that drastically reduces the computational costs associated with atomistic molecular dynamics and coarse-grained simulations. By reducing the number of atoms present in the system, the cost of calculating electrostatic forces, the dominant cost in molecular dynamics simulations of charged systems, will be greatly reduced, allowing for much larger and longer simulations with the same set of available computational resources. This approach will allow for much more in-depth studies of the interactions between ionic liquids and cellulose than is currently possible. The ultimate objective is the identification of the dominant criteria for selecting ionic liquids that will enable the design of more economical and more efficient chemical processes for cellulose dissolution. |
| 资源类型: | 项目
|
| 标识符: | http://119.78.100.158/handle/2HF3EXSE/91131
|
| Appears in Collections: | 全球变化的国际研究计划
科学计划与规划
|
|
There are no files associated with this item.
|
| Recommended Citation: | |
Steven Lustig. Collaborative Research: SusCHEM: Hybrid mixed-resolution solvation models for chemical processing in ionic liquids. 2016-01-01.
|
|
|