Modeling of porous carbon materials based on molecular simulation: State-of-the art

doi:10.16085/j.issn.1000-6613.2023-0485

Abstract

Abstract:

Modelling of porous carbon materials serves as prerequisite and foundation for the characterization, structure-performance relationship investigation and adsorption simulation study. In this article, a critical literature survey was conducted on the strategy, application and merits/demerits of approaches to modelling of porous carbon materials based on molecular simulation, and the applicability of various modelling methods was analyzed in demand oriented for screening activated carbon for the purification of volatile organic compounds (VOCs). The results showed that early models constructed by either fragment, basic structural units (BSUs) or basic buildings elements (BBEs) can exhibit some apparent properties of porous carbon materials. Meanwhile, they were incapable of providing guidance for the elucidation of adsorption performance and mechanism of porous carbons. Various modelling methods of porous carbon material can be classified into two groups according to their construction strategy, the mimetic and the reconstructive. The former was suitable for studying the microstructure evolution, but had disadvantages in requirement of high computing power. The latter constructed models via "reconstructing" porous carbon materials by fitting experimental and characterizing data under certain constraint conditions. Among the reconstructive methods, modelling by random packing that can intentionally regulate the pore structure and decorate functional groups of the model, was a promising approach to screening suitable activated carbon matching for purification of specific VOCs even to setting targeted goals for directional preparation of activated carbon. Reasonably, structural model with regulable pore structure and surface chemistry of porous carbons was helpful in adsorption simulation for structure-performance relationships studies. However, it was obvious that the reconstructive modelling methods (including by random packing) can provide guidance for the practical applications of porous carbon materials only till the time, when the pore structure and surface functional groups of porous carbon models could be quantitatively regulated, as well as multi-scale models capable of conducting multi-parameter structure-performance relationship studies would have been developed.

Key words: molecular simulation, activated carbon, structural model, kinetic modeling, random packing

摘要：

结构模型的构建是多孔炭材料结构表征、“构效”关系探究、吸附模拟研究等的前提和基础。本文对基于分子模拟的多孔炭材料结构模型构建方法、应用及特点进行了综述性评介，以挥发性有机物（volatile organic compounds，VOCs）吸附净化用活性炭的选型需求为导向，分析各种模型构建方法的适用性。结果表明，由片段单元组装构成多孔炭结构的早期模型，能展现多孔炭材料的部分表观性质，但对多孔炭吸附性能的解析与机理阐释尚缺乏指导意义。多孔炭结构模型构建方法可归为仿真过程法和结构重建法，前者适于炭材料微观结构演变的研究，但所需算力高；后者通过拟合多孔炭的实验、表征数据、在一定约束条件下重建模型，其中的随机填充法可以针对性地调控模型的孔结构和官能团，应用于吸附模拟研究时有助于确定吸附特定VOCs的最优孔结构、筛选合适的活性炭，进而指导多孔炭材料的制备。然而，对包括随机填充法在内的结构重建法，尚需掌握量化调控结构模型孔结构、表面官能团的方法与关键参数，发展能够进行多参数、多指标“构效”关系研究的多尺度化模型，才能对多孔炭材料的实际应用提供指导。

关键词: 分子模拟, 活性炭, 结构模型, 动力学模型, 随机填充法

CLC Number:

ZHOU Yihuan, XIE Qiang, ZHOU Hongyang, LIANG Dingcheng, LIU Jinchang. Modeling of porous carbon materials based on molecular simulation: State-of-the art[J]. Chemical Industry and Engineering Progress, 2024, 43(3): 1535-1551.

周逸寰, 解强, 周红阳, 梁鼎成, 刘金昌. 基于分子模拟的多孔炭材料结构模型构建方法研究进展[J]. 化工进展, 2024, 43(3): 1535-1551.

Figures/Tables 21

模型	描述	密度/g·cm^-3	约束方式	实验数据拟合	参考文献
四面体无定形炭（ta-C）	由80%以上sp³杂化碳组成	2.9～2.98	几何约束	ND	[34]
玻璃炭（V10，V25）	由sp²杂化碳组成的石墨层组成，在1000℃和2500℃的热处理下形成	2.27	几何约束	ED	[35]
多孔炭（CS400，CS1000，CS2800）	N₂气氛围下蔗糖在400℃、1000℃、2800℃热解	1.275、1.584、1.57	几何约束	XRD；SAXS	[36]
纳米多孔炭	TiC的高温氯化反应	1.40	几何约束	ND	[37]
多孔炭（CS1000a）	CS1000在CO₂气氛中的活化	0.722	几何约束	XRD；SAXS	[38]
工业炭（industrial char）X	致密石墨晶格		几何约束；能量约束	ED	[39]
中间相炭微球（a-MCMB）	KOH活化的中间相炭微球	0.97	几何约束	SAXS；SANS	[40]

模型特点描述	研究内容	研究成果	应用	参考文献
孔径分布范围逐渐减少的S0~S35微孔模型	研究模型的密度、孔径分布，并模拟了所有结构对Ar（87K）的吸附	吸附等温线模拟与BG法[Bhattacharya and Gubbins (BG) method]计算的孔径具有良好一致性	模型开发、吸附性能研究	[66-67]
S0和S35	模拟了稀有气体（从Ne到Xe）、四氯化碳和苯的吸附等温线	模型模拟结果很好地再现了活性炭的实验行为	吸附性能研究	[77]
在S0模型中引入不同比例的氧原子	研究炭材料表面氧化对模拟Ar、N₂、CO₂等温线测定的孔径分布曲线的影响	炭结构的轻度氧化不会对炭的绝对孔隙率产生影响；无表面氧化炭结构，随着所研究分子的四极矩的增加，孔径分布范围更广	模型验证、多孔炭表面化学及构效关系研究	[68]
S系列的10个孔隙率不同的模型（S0，S4，S8，S12，S16，S20，S24，S28，S32，S35）	研究CF₄的吸附模拟	吸附模拟结果与文献中实验数据有很好的一致性	吸附性能研究	[78]
Terzyk构建的S系列模型	选用孔隙形态不同（狭缝、纳米管、随机多孔结构和泡沫状结构）的模型研究炭材料储氢能力和从甲烷和氢气混合物中吸附甲烷的选择性	炭材料的孔隙结构和孔径分布对 CH₄/H₂混合物中甲烷吸附选择性有重大影响，随机填充模型的吸附选择性为4.2~5.3	孔结构及构效关系研究	[79-80]
具有羟基官能团的类富勒烯片段作为基本单元构建模型，再通过随机去除一些片段拟合Maxsorb MSC-30的性质构建模型	研究类富勒烯片段的尺寸、表面积、表面官能团、电荷模型、几何形状对吸附性质的影响，并进行CO₂与CH₄吸附模拟	开发了比表面积、孔隙体积、碳/氧比与Maxsorb活性炭一致的预测模型，在一定条件下可以准确再现CO₂和CH₄的吸附等温线	模型开发、吸附性能研究	[71]
Maxsorb MSC-30结构模型	研究高表面积活性炭在二氧化碳捕获、分离中作为吸附剂的行为，研究多组分混合物在燃烧过程中的分离	验证了在高压下模型对CO₂的吸附容量，表明该材料碳捕获能力强	吸附性能（选择性）研究	[81]
活性炭BAM-P109的微孔和微孔-中孔模型	研究不同孔径分布模型的结构特征和吸附行为	模型正确预测了全氟己烷吸附密度的趋势，但该模型低估了平均20%的吸附密度	吸附性能研究	[72]
基于不同环数、缺陷和极性含氧位点的多环芳烃分子单元的多孔炭模型	研究了5种药物分子（布洛芬、双氯芬酸、萘普生、扑热息痛和阿莫西林）在水中的吸附	5种药物在液体环境中的吸附与实验吸附数据吻合较好	液体环境吸附性能研究	[22,82]
将—H、—OH、—NH₂和—COOH 4种官能团分别添加到类石墨烯片段边缘构建模型	采用密度泛函理论（DFT）和GCMC模拟相结合的方法，研究了边缘官能团对CO₂/CH₄二元混合物竞争吸附的影响	在低压条件下，边缘官能团对CO₂单组分吸附的影响大于CH₄，从而显著提高了CO₂对CH₄的选择性	改性材料模型构建及吸附性能研究	[75]
—COOH、—OH、—NH₂、—SO₃H 4种官能团改性的多孔炭模型	研究表面官能团改性活性炭对甲醇-丙酮的捕获和分离性质	在较低的压力范围内，具有强给电子或接受电子能力的表面官能团（—NH₂、—OH和—SO₃H）是甲醇-丙酮捕获和分离性能的关键因素	表面改性材料模型及构效关系研究	[76]
4种不同结构的活性炭模型（3个微孔结构以及1个微孔-中孔模型）	研究了苯在273.15K、288.15K、303.15K和318.15K温度下在不同结构模型上的吸附	在低温条件下，微孔和中孔较大的活性炭有利于苯的吸附；对于高温条件，微孔较小的活性炭有利于苯的吸附	孔结构与吸附性能关系研究	[73]
4种不同孔径分布的活性炭模型	研究了303.15K下苯和甲苯的共吸附过程	小于1.3nm的小微孔和1.3～2.4nm的较大微孔、较小的中孔有利于苯吸附和甲苯吸附，吸附量随着AC结构中氧化程度的增加而增加	孔结构与VOCs吸附竞争性研究	[83]
通过在两个随机填充多环芳烃片段的结构中插入2～4nm的空区域作为中孔结构构建模型	研究苯、甲苯、对二甲苯在活性炭模型上的吸附特性	吸附质分子直径和中孔尺寸对吸附行为有显著影响，随着吸附质分子直径的增加，饱和吸附压力降低	孔结构与吸附竞争性研究	[74]
—OH、—COOH、 $̿$ O、—NH₂、 —NO₂改性活性炭模型	系统性地研究不同官能团以及不同湿度条件下丙酮的吸附性能	在相同条件下，不同官能团对丙酮吸附容量的非静电贡献和静电贡献不同。含氧官能团的静电贡献优于含氮官能团，含有氧和氢的官能团优于仅含有氧的官能团。湿度导致非静电对所有官能团的贡献显著降低，静电贡献受湿度的影响较小	表面化学与VOCs吸附性能关系研究	[84]
不同孔径（0.6～8.0nm）氮掺杂活性炭模型	研究高效吸附、分离甲醇-丙酮混合蒸气的最佳氮官能团和最合适的孔径	AC-吡啶具有最高的甲醇-丙酮吸附能力，2.5～3nm的中孔适用于甲醇-丙酮的吸附分离	氮掺杂炭模型构建与吸附性能研究	[85]
3种不同大小的石墨微元（7环、19环、37环）构建三类密度为0.5g/cm³的活性炭模型	研究甲烷和甲苯在活性炭中的吸附和扩散特性	石墨微元大小对多孔炭材料吸附甲烷和甲苯有一定影响，37个碳环构成的多孔炭材料是最佳的吸附结构	孔结构与吸附性能关系研究	[86]
3种不同大小的石墨微元构建的高比表面积活性炭模型	研究在NaCl颗粒存在的情况下活性炭模型对甲苯的吸附	在NaCl的存在下，甲苯在活性炭中的扩散系数降低了27%，甲苯的吸收量降低了20.8%～28.6%	盐对活性炭吸附性能的影响研究	[87]
使用具有典型官能团（羧基、羰基、苯酚、吡啶N）的9种不同碳片构建活性炭模型	研究孔结构和表面官能团对甲醛吸附性能影响	活性炭有效吸附孔径范围窄是导致甲醛吸附能力低的原因之一；孔径为0.4～0.7nm的微孔只能容纳一种甲醛，在甲醛的吸附中起着主导作用；尽管较大的微孔可以同时容纳多个甲醛分子，但吸附的甲醛分子之间存在强烈的相互作用，导致吸附的甲醛发生脱附	孔结构-表面化学-吸附性能关系研究	[88]

模型特点描述	研究内容	研究成果	应用	参考文献
孔径分布范围逐渐减少的S0~S35微孔模型	研究模型的密度、孔径分布，并模拟了所有结构对Ar（87K）的吸附	吸附等温线模拟与BG法[Bhattacharya and Gubbins (BG) method]计算的孔径具有良好一致性	模型开发、吸附性能研究	[66-67]
S0和S35	模拟了稀有气体（从Ne到Xe）、四氯化碳和苯的吸附等温线	模型模拟结果很好地再现了活性炭的实验行为	吸附性能研究	[77]
在S0模型中引入不同比例的氧原子	研究炭材料表面氧化对模拟Ar、N₂、CO₂等温线测定的孔径分布曲线的影响	炭结构的轻度氧化不会对炭的绝对孔隙率产生影响；无表面氧化炭结构，随着所研究分子的四极矩的增加，孔径分布范围更广	模型验证、多孔炭表面化学及构效关系研究	[68]
S系列的10个孔隙率不同的模型（S0，S4，S8，S12，S16，S20，S24，S28，S32，S35）	研究CF₄的吸附模拟	吸附模拟结果与文献中实验数据有很好的一致性	吸附性能研究	[78]
Terzyk构建的S系列模型	选用孔隙形态不同（狭缝、纳米管、随机多孔结构和泡沫状结构）的模型研究炭材料储氢能力和从甲烷和氢气混合物中吸附甲烷的选择性	炭材料的孔隙结构和孔径分布对 CH₄/H₂混合物中甲烷吸附选择性有重大影响，随机填充模型的吸附选择性为4.2~5.3	孔结构及构效关系研究	[79-80]
具有羟基官能团的类富勒烯片段作为基本单元构建模型，再通过随机去除一些片段拟合Maxsorb MSC-30的性质构建模型	研究类富勒烯片段的尺寸、表面积、表面官能团、电荷模型、几何形状对吸附性质的影响，并进行CO₂与CH₄吸附模拟	开发了比表面积、孔隙体积、碳/氧比与Maxsorb活性炭一致的预测模型，在一定条件下可以准确再现CO₂和CH₄的吸附等温线	模型开发、吸附性能研究	[71]
Maxsorb MSC-30结构模型	研究高表面积活性炭在二氧化碳捕获、分离中作为吸附剂的行为，研究多组分混合物在燃烧过程中的分离	验证了在高压下模型对CO₂的吸附容量，表明该材料碳捕获能力强	吸附性能（选择性）研究	[81]
活性炭BAM-P109的微孔和微孔-中孔模型	研究不同孔径分布模型的结构特征和吸附行为	模型正确预测了全氟己烷吸附密度的趋势，但该模型低估了平均20%的吸附密度	吸附性能研究	[72]
基于不同环数、缺陷和极性含氧位点的多环芳烃分子单元的多孔炭模型	研究了5种药物分子（布洛芬、双氯芬酸、萘普生、扑热息痛和阿莫西林）在水中的吸附	5种药物在液体环境中的吸附与实验吸附数据吻合较好	液体环境吸附性能研究	[22,82]
将—H、—OH、—NH₂和—COOH 4种官能团分别添加到类石墨烯片段边缘构建模型	采用密度泛函理论（DFT）和GCMC模拟相结合的方法，研究了边缘官能团对CO₂/CH₄二元混合物竞争吸附的影响	在低压条件下，边缘官能团对CO₂单组分吸附的影响大于CH₄，从而显著提高了CO₂对CH₄的选择性	改性材料模型构建及吸附性能研究	[75]
—COOH、—OH、—NH₂、—SO₃H 4种官能团改性的多孔炭模型	研究表面官能团改性活性炭对甲醇-丙酮的捕获和分离性质	在较低的压力范围内，具有强给电子或接受电子能力的表面官能团（—NH₂、—OH和—SO₃H）是甲醇-丙酮捕获和分离性能的关键因素	表面改性材料模型及构效关系研究	[76]
4种不同结构的活性炭模型（3个微孔结构以及1个微孔-中孔模型）	研究了苯在273.15K、288.15K、303.15K和318.15K温度下在不同结构模型上的吸附	在低温条件下，微孔和中孔较大的活性炭有利于苯的吸附；对于高温条件，微孔较小的活性炭有利于苯的吸附	孔结构与吸附性能关系研究	[73]
4种不同孔径分布的活性炭模型	研究了303.15K下苯和甲苯的共吸附过程	小于1.3nm的小微孔和1.3～2.4nm的较大微孔、较小的中孔有利于苯吸附和甲苯吸附，吸附量随着AC结构中氧化程度的增加而增加	孔结构与VOCs吸附竞争性研究	[83]
通过在两个随机填充多环芳烃片段的结构中插入2～4nm的空区域作为中孔结构构建模型	研究苯、甲苯、对二甲苯在活性炭模型上的吸附特性	吸附质分子直径和中孔尺寸对吸附行为有显著影响，随着吸附质分子直径的增加，饱和吸附压力降低	孔结构与吸附竞争性研究	[74]
—OH、—COOH、 $̿$ O、—NH₂、 —NO₂改性活性炭模型	系统性地研究不同官能团以及不同湿度条件下丙酮的吸附性能	在相同条件下，不同官能团对丙酮吸附容量的非静电贡献和静电贡献不同。含氧官能团的静电贡献优于含氮官能团，含有氧和氢的官能团优于仅含有氧的官能团。湿度导致非静电对所有官能团的贡献显著降低，静电贡献受湿度的影响较小	表面化学与VOCs吸附性能关系研究	[84]
不同孔径（0.6～8.0nm）氮掺杂活性炭模型	研究高效吸附、分离甲醇-丙酮混合蒸气的最佳氮官能团和最合适的孔径	AC-吡啶具有最高的甲醇-丙酮吸附能力，2.5～3nm的中孔适用于甲醇-丙酮的吸附分离	氮掺杂炭模型构建与吸附性能研究	[85]
3种不同大小的石墨微元（7环、19环、37环）构建三类密度为0.5g/cm³的活性炭模型	研究甲烷和甲苯在活性炭中的吸附和扩散特性	石墨微元大小对多孔炭材料吸附甲烷和甲苯有一定影响，37个碳环构成的多孔炭材料是最佳的吸附结构	孔结构与吸附性能关系研究	[86]
3种不同大小的石墨微元构建的高比表面积活性炭模型	研究在NaCl颗粒存在的情况下活性炭模型对甲苯的吸附	在NaCl的存在下，甲苯在活性炭中的扩散系数降低了27%，甲苯的吸收量降低了20.8%～28.6%	盐对活性炭吸附性能的影响研究	[87]
使用具有典型官能团（羧基、羰基、苯酚、吡啶N）的9种不同碳片构建活性炭模型	研究孔结构和表面官能团对甲醛吸附性能影响	活性炭有效吸附孔径范围窄是导致甲醛吸附能力低的原因之一；孔径为0.4～0.7nm的微孔只能容纳一种甲醛，在甲醛的吸附中起着主导作用；尽管较大的微孔可以同时容纳多个甲醛分子，但吸附的甲醛分子之间存在强烈的相互作用，导致吸附的甲醛发生脱附	孔结构-表面化学-吸附性能关系研究	[88]

构建方法	描述	优点	缺点	适合材料	应用	参考文献
结构重建法
炭狭缝孔	多孔炭内局部狭缝孔结构作为多孔炭的近似模型	结构简单、易于构建；相对较低的计算费用	不能捕捉到多孔炭的重要特性，忽略了边缘效应、孔隙连通性和孔隙形状等	活性炭、活性碳纤维	吸附模拟研究	[23-26,114]
逆蒙特卡洛	将炭材料的各种结构元素进行排列组合以匹配核磁共振、X射线衍射等实验数据	对多种炭体系进行建模；准确地反映内部结构	产生结构非唯一，会产生不符合实际的键角特征；并不能表征出中孔结构；模型构建效率低	玻璃炭、活性炭、煤焦、中间相炭微球	材料基础性质、吸附模拟研究	[34-40]
混合逆蒙特卡洛	在逆蒙特卡洛的基础上加入几何和能量约束	对多种炭体系进行建模；准确反映孔隙形态	可以合理表征微孔结构，但是并不能表征出中孔结构；模型构建效率低	活性炭、活性碳纤维	材料基础性质、吸附模拟研究	[46-47,49]
HRTEM主导的原子重建法	对HRTEM图像进行图像处理提取信息构建二维模型，随后转化为三维模型	模型构建过程高效便捷	Fringe3D和Vol3D是未公布脚本；图像处理过程烦琐	煤、烟黑、煤焦、活性炭	材料基础性质、吸附模拟研究	[58,61-64]
随机填充法	将一种或多种多环芳烃分子随机插入周期性边界中	构建方法简单，构建效率高；可针对性地调控孔结构和官能团	模型构建过程随机性强，对于匹配实际材料需要调整模型	活性炭	材料基础性质、吸附模拟研究	[74-76,83-87]
仿真过程法
动力学仿真法	先构建材料初始模型，通过淬火和退火分子动力学使模型微观结构进行演变	预测实验的条件，深入观测和研究材料在微小时间尺度下基本的物理和化学变化；原材料的结构信息不需要作为输入	化学反应速率时间尺度上与实际不匹配	活性炭、碳化物衍生炭、无序石墨烯网络、碳纤维	材料力学性能和结构特征研究、反应速率研究	[90, 92-95, 98, 100, 105]
kMC-MD联用法	大量阶梯单元通过蒙特卡洛和分子动力学联用模拟炭化过程微观结构演变	只需稳定的前体和化学反应速率作为输入，深入探究微观结构演变	模型处于研究初期，模型应用方面还需验证	活性碳纤维	材料力学性能和结构特征研究	[111-113]

构建方法	描述	优点	缺点	适合材料	应用	参考文献
结构重建法
炭狭缝孔	多孔炭内局部狭缝孔结构作为多孔炭的近似模型	结构简单、易于构建；相对较低的计算费用	不能捕捉到多孔炭的重要特性，忽略了边缘效应、孔隙连通性和孔隙形状等	活性炭、活性碳纤维	吸附模拟研究	[23-26,114]
逆蒙特卡洛	将炭材料的各种结构元素进行排列组合以匹配核磁共振、X射线衍射等实验数据	对多种炭体系进行建模；准确地反映内部结构	产生结构非唯一，会产生不符合实际的键角特征；并不能表征出中孔结构；模型构建效率低	玻璃炭、活性炭、煤焦、中间相炭微球	材料基础性质、吸附模拟研究	[34-40]
混合逆蒙特卡洛	在逆蒙特卡洛的基础上加入几何和能量约束	对多种炭体系进行建模；准确反映孔隙形态	可以合理表征微孔结构，但是并不能表征出中孔结构；模型构建效率低	活性炭、活性碳纤维	材料基础性质、吸附模拟研究	[46-47,49]
HRTEM主导的原子重建法	对HRTEM图像进行图像处理提取信息构建二维模型，随后转化为三维模型	模型构建过程高效便捷	Fringe3D和Vol3D是未公布脚本；图像处理过程烦琐	煤、烟黑、煤焦、活性炭	材料基础性质、吸附模拟研究	[58,61-64]
随机填充法	将一种或多种多环芳烃分子随机插入周期性边界中	构建方法简单，构建效率高；可针对性地调控孔结构和官能团	模型构建过程随机性强，对于匹配实际材料需要调整模型	活性炭	材料基础性质、吸附模拟研究	[74-76,83-87]
仿真过程法
动力学仿真法	先构建材料初始模型，通过淬火和退火分子动力学使模型微观结构进行演变	预测实验的条件，深入观测和研究材料在微小时间尺度下基本的物理和化学变化；原材料的结构信息不需要作为输入	化学反应速率时间尺度上与实际不匹配	活性炭、碳化物衍生炭、无序石墨烯网络、碳纤维	材料力学性能和结构特征研究、反应速率研究	[90, 92-95, 98, 100, 105]
kMC-MD联用法	大量阶梯单元通过蒙特卡洛和分子动力学联用模拟炭化过程微观结构演变	只需稳定的前体和化学反应速率作为输入，深入探究微观结构演变	模型处于研究初期，模型应用方面还需验证	活性碳纤维	材料力学性能和结构特征研究	[111-113]

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