2018英特尔ISEF获奖作品摘要化学 Intel Finalist Abstract Chemistry

Category: STEM国际竞赛, 国际竞赛 Date: 2019年9月20日下午1:03

获奖作品基本信息

年份	2018
学科	化学 Chemistry
国家/州	United States of America

获奖作品名称

Designing Sustainable Adsorbents to Remove Arsenic from Drinking Water Using Computer-Aided Molecular Design

获奖作品摘要

Arsenic is a carcinogenic contaminant that pollutes the groundwater, a consequence of poor arsenic disposal. Various techniques are used to remove arsenic, such as oxidation, coagulation-flocculation, ion exchange, and adsorption, among which adsorption is the most efficient method. Current arsenic separating agents on the market have a limited adsorption capacity. The overall objective of this work is to develop a computational tool for the design of novel adsorbents for arsenic remediation using clay materials including beidellite, zeolite, and sepiolite that are cheap and readily available. In the first part of this research, we use the Group Contribution Method (GCM) to predict thermodynamic properties and calculate the UNIFAC interaction parameters between arsenic and other functional groups that are selected from clay materials. In the second part of this research, we utilize a computer-aided molecular design (CAMD) framework that develops new adsorbent candidates with enhanced adsorption capacities based on the group interaction parameters generated in the first part. The efficient ant colony optimization (EACO) algorithm maximizes the adsorption capacity with certain structural possibilities, thermodynamic property correlations, and process conditions. It was found that the newly designed adsorbents have an order of magnitude higher removal capacity than the adsorbents’ reported in the literature.

ISEF 简介

英特尔国际科学与工程大奖赛，简称 "ISEF"，由美国 Society for Science and the Public（科学和公共服务协会）主办，英特尔公司冠名赞助，是全球规模最大、等级最高的中学生的科研科创赛事。ISEF 的学术活动学科包括了所有数学、自然科学、工程的全部领域和部分社会科学。ISEF 素有全球青少年科学学术活动的“世界杯”之美誉，旨在鼓励学生团队协作，开拓创新，长期专一深入地研究自己感兴趣的课题。

学科简介：化学 Chemistry

Studies exploring the science of the composition, structure, properties, and reactions of matter not involving biochemical systems.

Subcategories:

Analytical Chemistry (ANC): The study of the separation, identification, and quantification of the chemical components of materials.

Computational Chemistry (COM): A study that applies the discipline and techniques of computer science and mathematics to solve large and complex problems in Chemistry.

Environmental Chemistry (ENV): The study of chemical species in the natural environment, including the effects of human activities, such as the design of products and processes that reduce or eliminate the use or generation of hazardous substances.

Inorganic Chemistry (INO): The study of the properties and reactions of inorganic and organometallic compounds.

Materials Chemistry (MAT): The chemical study of the design, synthesis and properties of substances, including condensed phases (solids, liquids, polymers) and interfaces, with a useful or potentially useful function, such as catalysis or solar energy.

Organic Chemistry (ORG): The study of carbon-containing compounds, including hydrocarbons and their derivatives.

Physical Chemistry (PHC): The study of the fundamental physical basis of chemical systems and processes, including chemical kinetics, chemical thermodynamics, electrochemistry, photochemistry, spectroscopy, statistical mechanics and astro-chemistry.

Other (OTH): Studies that cannot be assigned to one of the above subcategories. If the project involves multiple subcategories, the principal subcategory should be chosen instead of Other.