Ag纳米粒子与溶致液晶构建无机/有机杂合体的分子模拟研究
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摘要
纳米结构材料由于自身尺寸大小而具有独特的物理化学性质，成为当前材料研究最活跃的领域之一，其中采用溶致液晶(LLC)做物理模板组装纳米粒子对于新型功能纳米结构材料设计、发展器件用复合材料、生物催化和分析及药物纳米控释等方面有重要意义。
在计算机科学与技术飞速发展的今天，对于这种纳米结构材料的研究仅仅采用传统的经验指导的实验方法已不能满足需要。近年来理论计算的分子模拟方法已越来越受到青睐，广泛的应用于各个领域。分子模拟是从原子-分子水平的相互作用出发，借助计算机数值模拟的方法得到体系的结构与性能方面的信息。
根据时间和长度尺度的不同，本论文主要选择了分子模拟方法中的分子力学(MM)、分子动力学(MD)和耗散颗粒动力学(DPD)方法，具体研究了纳米粒子、溶致液晶及其无机／有机杂合体等体系的微观结构和行为。分子模拟为我们提供了直观的图像和有价值的结构信息，这些结果对于纳米结构材料的组装和实验设计具有重要的指导意义。研究内容主要包括以下三个方面：
1、纳米粒子体系的分子模拟。包括两种银纳米粒子(荷负电和荷正电)微观结构的模拟。我们分别以油酸盐(Oleate)阴离子、十六烷基三甲基溴化铵(CTAB)阳离子作包覆剂构建荷负电和荷正电的银纳米粒子。对于荷负电银纳米粒子的模拟，主要研究亲水性和疏水性(也称油溶性)银纳米粒子的结构及两者之间的相转移过程。首先采用分子力学方法确定了包覆剂油酸盐阴离子在银核表面的吸附状态，进而采用分子动力学方法模拟纳米粒子的微观结构，最后对相转移过程进行耗散颗粒动力学模拟，考察乳化剂浓度、无机盐及剪切应力对相转移的影响。对于荷正电银纳米粒子的模拟，主要采用分子动力学方法模拟CTA~+双层包覆的荷正电银纳米粒子的微观结构，在原子水平上为实验提供有价值的理论支持和微观信息。
2、溶致液晶体系的分子模拟。主要研究不同类型的表面活性剂：阴离子型、阳离子型、非离子型分子的相行为。结合实验相图，得到两元或三元体系不同浓度时的聚集结构。针对具体的表面活性剂、离子液体分子的化学结构，结合相图做相行为的研究，考察温度、剪切等因素的影响，直观地得到各种分子不同浓度时的介观结构，弥补了实验上的不足，为解释实验现象提供了一种新方法和途径。
3、掺杂体系的模拟。掺杂的物质为亲水性银纳米粒子，溶致液晶相主要选择表面活性剂的层状相，考察掺杂物质在液晶中的分布、对液晶相的影响和体系的稳定机制等。从分子水平上研究掺杂体系结构与性质之间的关系，探讨体系的稳定机制，为实验提供了一个新的思路。
在实验的基础上，我们根据研究目的和体系的不同，建立了合理的分子结构模型，选择合适的模拟方法，经过一系列计算和分析，得到了有关体系结构和性能方面的一些创新性结果，从而深入探讨了体系原子、分子及介观层次上的物理化学性质。
1．用油酸盐作包覆剂的荷负电银纳米粒子在相转移(水相到有机相)前后，油酸盐将以不同的方式吸附于银纳米粒子表面。分子力学的计算结果表明：水相中，油酸盐阴离子靠双键吸附在银表面；而有机相中则为羧基吸附。依据实验和耗散颗粒动力学计算结果，提出了一种可能的相转移机理：无机盐降低了油酸钠在水相的临界胶束浓度和溶解度，表面活性剂趋向于在油水界面吸附，水相中通过双键吸附在纳米粒子表面的油酸钠分子也有脱附的趋势，纳米颗粒在界面发生聚集。富集在油水界面的油酸钠分子中羧酸根与水相接触，疏水的碳氢链朝向油相。高速搅拌条件下羧酸根在纳米粒子表面吸附，当相界面上油酸钠分子数目足够多时，纳米粒子被转移到异辛烷中。
2．采用分子动力学方法模拟了CTA~+双层包覆的荷正电银纳米粒子的微观结构，我们构建的Ag纳米粒子非常稳定，在5A范围内有类晶形局部序列。内层CTA~+分子以头基弱吸附在Ag簇表面，所有吸附的CTA~+分子发生了严重的弯曲，致密的CTA~+双层有利于粒子的稳定性。N原子到银簇重心的距离分布结果与实验推论模型基本吻合，从而补充了实验，在原子水平上提供了有意义的微观结构信息。
3．采用简单的介观模型，通过耗散颗粒动力学计算得到了AOT／水、C_(12)EO_4／水二元体系的不同浓度时的相行为，计算的结果与实验相图吻合得很好。而水扩散率的结果有助于说明AOT／水体系层状相反常相行为，我们提出在40％AOT浓度时形成了一个缺陷结构-准反六角相，明显的降低了水扩散率，这个结构可能会导致介观相性质的改变，如降低液晶长程有序性。三个层状相体系的水扩散率随温度变化曲线说明，这个准反六角相结构升温后能够部分转变成正常的层状相结构，增加体系层状有序性。DPD模拟结果给我们提供了一个更好理解AOT／水体系相行为的视窗。
4．从分子的结构出发，采用DPD方法，预测了烷基咪唑氯化物或六氟磷酸盐／癸醇／水三元体系的聚集结构及其相图，尽管存在一定误差，但采用分子模拟预测相图仍不失为一种有意义的尝试，起到了一定的指导性作用。
5．亲水Ag纳米粒子／层状溶致液晶杂合体的DPD计算结果表明，AOT和C_(12)EO_4双层模板对于掺入的Ag纳米粒子的影响并不大，Ag纳米粒子仍然保持球形结构，只是在模板剂浓度较低时，水层空间较大，对于Ag纳米粒子的限制作用小，会发生一定程度聚集，粒径略有所增大。而掺入的Ag纳米粒子对模板结构有很大的影响，几乎在所有我们建立的体系中，模板的结构都发生了弯曲和形变，甚至其双层结构被破坏，使体系的有序性大大降低。通过Ag纳米粒子大小与模板层间距的空间匹配性分析发现，用于掺杂的Ag纳米粒子的粒径应该尽可能的小于水层厚度，才能进入液晶模板的水通道，形成稳定的杂合体；当两者不匹配时，Ag纳米粒子将“打碎”甚至“穿过”液晶双层，体系结构表现出混乱的排列，粒子粒径与模板介观空间的匹配性是这种无机／有机杂合体稳定和有序的基本要素。
分子模拟技术为纳米结构材料体系的研究提供了新的方法和思路，能够从原子、分子和介观水平上获得一些信息，弥补了实验表征手段的不足，分子模拟技术已逐渐成为一种强有力的理论工具，为研究新型功能纳米材料提供有价值的参考依据，必将推动纳米技术在各个领域里的研究和应用。
The study of nanostructure materials has been one of the most active areas, owing to their unique size-dependent chemical and physical properties. Thereinto, lyotropic liquid crystal (LLC) can be used as a physical template to assemble nanoparticles, which has important significance in novel functional nanostructure materials design, device hybrid materials development, biocatalysis and analysis, drug nano-controlled release etc.
Now, with the rapid development of computer science and technology, it obviously can't only depend on traditional experiment, and ignore molecular simulation method for the research of nanostructure materials. Molecular simulation can be used to obtain the system information about structures and properties at an atomic and molecular level with the help of computer numerical simulation.
According to the time and length scale, we choose three computation methods: Molecular Mechanics (MM), Molecular Dynamics (MD) and Dissipative Particle Dynamics (DPD) to study the microstructures and behaviors of nanoparticles, LLC and their inorganic/organic hybrid systems. Molecular simulations provide us intuitionistic images and structures information, which have important guiding significance for the nanostructure materials assembly and experiments design. There are three main studies included in this dissertation.
1. Molecular simulation studies of nanoparticles systems. In this part, two types of silver nanoparticles (negative and positive charged) are considered. Oleate anions and cetyltrimethyl ammonium bromide cations (CTA~+) are respectively used as capping agents to fabricate negatively or positively charged nanoparticles. In the simulations of negative charged silver nanoparticles, our studies focus on the structures of hydrophilic and hydrophobic nanoparticles and the phase transfer process between them. First, molecular mechanics method is used to confirm the adsorption modes of oleate anions on the silver surface, then the silver nanoparticles microstructures are simulated by molecular dynamics method, at last dissipative particle dynamics is carried out to model the phase transfer process, the following effects are studied in detail, including the concentration of emulsifier, inorganic salts and shear. As for the simulations of positive charged silver nanoparticles, molecular dynamics method is mainly used to study the microstructures of silver nanoparticles capped by CTA~+ double layers. These simulation results provide valuable theory support and micro-information to experiments.
2. Molecular simulation studies of LLC systems. The phase behaviors of different surfactants, including anion, cation and non-ion amphiphilic molecules are studied by DPD simulations. Combine with experiment phase graph, we can obtain the variety aggregation structures of binary or ternary systems. In the phase behaviors studies for the surfactants and ionic liquid molecules, several effects such as temperature, shear are considered. As a supplement to the experiment, DPD results intuitively show us the mesostructures of these molecules in different concentration range, which provide a new approach to explain experiment phenomena.
3. Molecular simulation studies of hybrid systems. The hydrophilic silver naoparticles capped by oleate molecules are doped into surfactant lamellar LLC. The distribution of nanoparticles in LLC, interaction between nanoparticles and LLC, and the stability of the hybrid systems are discussed from the DPD simulation results. Molecular simulation is used to study the relationship between structure and property at a molecular level, which provide a new idea for experiment.
Based on the experiments, we set up reasonable molecule's structure model, choose suitable simulation method according to different study purpose and systems. We have obtained some innovative results about system's structures and properties after a serial of computations and analysis, which deep probe into system's physical and chemistry properties from atomic, molecular and mesoscale level.
1. In the negative charged silver nanoparticles, oleate molecules' adsorption mode on the silver surface is changed with the solvent polarity. Molecular mechanics results show that the favorable adsorption mode of oleate is transformed from the double bond anchoring in the water to the carboxylate group anchoring in the isooctane solvent. A possible phase transfer mechanism is proposed based on the experiment and DPD results. It is analyzed that the addition of inorganic salts will decrease the critical micelle concentration and solubility of oleate in water, facilitating the adsorption of oleate molecules at the water/oil interface, there is also desorption of oleate molecules from silver nanoparticles surface. At the same time, there is some aggregation between nanoparticles at the interface. The adsorption of carboxylate group of sodium oleate molecules distributed at the interface makes the nanoparticles hydrophobic, and under high speed stirring, the silver particles can be transferred into isooctane eventually with a little increased diameter.
2. Molecular dynamics simulations are carried out to investigate the microstructure of a positively charged silver nanoparticle capped by CTA~+ bilayer on atomic scale. Three nanoparticle systems are constructed and calculated for structural comparison. The simulations show that in all three nanosystems CTA~+ dense shell is coated on the surface of silver cluster to form a stable nanoparticle with a crystal-like local order within 5 A. The configurations of CTA~+ molecular chains are also analyzed and it is found that the molecules are significantly curved. The distribution results of distance from N atoms to Ag cluster gravity center are in good agreement with the experiment deductive model.
3. With a simple mesoscopic model, the different phase structures of AOT/water and C_(12)EO_4/water system are reproduced by the DPD simulations. The calculation results are in very good agreement with the experimental phase diagram. Water diffusivity results are used to illuminate the anomalous phase behavior in the AOT/water lamellar phase. It is proposed that in the Intermediate-Concentration Regime (ICR) at about 40% concentration, a defective structure, pseudo-reversed hexagonal phase, is formed to evidently decrease the water diffusivity, which might produce some mesophase property changes, such as reduction of the liquid crystalline long-range order. Water diffusivity curves of three lamellar systems as a function of temperature indicate that the pseudo-reversed hexagonal structure in ICR will be partly transformed to a normal lamellar phase structure and enhanced system lamellar ordering after increasing temperature. Therefore, the DPD simulation results could provide us a new insight for better understanding of AOT/water phase behaviors.
4. DPD simulations are carried out to predict the aggregation structures and phase graphs of alkylimidazolium chloride or hexafluorophosphate/decanol/water ternary systems. Although there are some errors, it is a significative try for us to predict phase behaviors using DPD methods.
5. The DPD results of hydrophilic silver nanoparticles/LLC hybrids show that there is little influence of AOT and C12EO4 bilayers template on doped silver nanoparticles, which could keep spheral shape. There are also some aggregations of silver nanoparticles when the surfactants concentration is low. However, the doped silver nanoparticles bring much influence on the template structures. Almost in all hybrid systems, the template is curved and deformed, even the bilayer is destroyed, and the system order great decreased. It is found that the doped nanoparticles should be small as possible as can be to enter the water layer of LLC to form stable hybrids. When their sizes are not matched between nanoparticles and water layer, the silver nanoparticles would break or traverse through the surfactant bilayers. Therefore, the match between nanoparticles size and template mesoscale space is the basic factor for this inorganic/organic hybrids' order and stability.
Molecular simulation provides us a new method to study nanostructure materials systems, which can obtain some information at atomic, molecular and mesoscale level. As a supplement to experiment, molecular simulation is becoming a new theoretical tool to give much valuable reference information for the study of novel functional nanomaterials. We believe that molecular simulation could accelerate the research and application of nanotechnique in various fields.
在计算机科学与技术飞速发展的今天，对于这种纳米结构材料的研究仅仅采用传统的经验指导的实验方法已不能满足需要。近年来理论计算的分子模拟方法已越来越受到青睐，广泛的应用于各个领域。分子模拟是从原子-分子水平的相互作用出发，借助计算机数值模拟的方法得到体系的结构与性能方面的信息。
根据时间和长度尺度的不同，本论文主要选择了分子模拟方法中的分子力学(MM)、分子动力学(MD)和耗散颗粒动力学(DPD)方法，具体研究了纳米粒子、溶致液晶及其无机／有机杂合体等体系的微观结构和行为。分子模拟为我们提供了直观的图像和有价值的结构信息，这些结果对于纳米结构材料的组装和实验设计具有重要的指导意义。研究内容主要包括以下三个方面：
1、纳米粒子体系的分子模拟。包括两种银纳米粒子(荷负电和荷正电)微观结构的模拟。我们分别以油酸盐(Oleate)阴离子、十六烷基三甲基溴化铵(CTAB)阳离子作包覆剂构建荷负电和荷正电的银纳米粒子。对于荷负电银纳米粒子的模拟，主要研究亲水性和疏水性(也称油溶性)银纳米粒子的结构及两者之间的相转移过程。首先采用分子力学方法确定了包覆剂油酸盐阴离子在银核表面的吸附状态，进而采用分子动力学方法模拟纳米粒子的微观结构，最后对相转移过程进行耗散颗粒动力学模拟，考察乳化剂浓度、无机盐及剪切应力对相转移的影响。对于荷正电银纳米粒子的模拟，主要采用分子动力学方法模拟CTA~+双层包覆的荷正电银纳米粒子的微观结构，在原子水平上为实验提供有价值的理论支持和微观信息。
2、溶致液晶体系的分子模拟。主要研究不同类型的表面活性剂：阴离子型、阳离子型、非离子型分子的相行为。结合实验相图，得到两元或三元体系不同浓度时的聚集结构。针对具体的表面活性剂、离子液体分子的化学结构，结合相图做相行为的研究，考察温度、剪切等因素的影响，直观地得到各种分子不同浓度时的介观结构，弥补了实验上的不足，为解释实验现象提供了一种新方法和途径。
3、掺杂体系的模拟。掺杂的物质为亲水性银纳米粒子，溶致液晶相主要选择表面活性剂的层状相，考察掺杂物质在液晶中的分布、对液晶相的影响和体系的稳定机制等。从分子水平上研究掺杂体系结构与性质之间的关系，探讨体系的稳定机制，为实验提供了一个新的思路。
在实验的基础上，我们根据研究目的和体系的不同，建立了合理的分子结构模型，选择合适的模拟方法，经过一系列计算和分析，得到了有关体系结构和性能方面的一些创新性结果，从而深入探讨了体系原子、分子及介观层次上的物理化学性质。
1．用油酸盐作包覆剂的荷负电银纳米粒子在相转移(水相到有机相)前后，油酸盐将以不同的方式吸附于银纳米粒子表面。分子力学的计算结果表明：水相中，油酸盐阴离子靠双键吸附在银表面；而有机相中则为羧基吸附。依据实验和耗散颗粒动力学计算结果，提出了一种可能的相转移机理：无机盐降低了油酸钠在水相的临界胶束浓度和溶解度，表面活性剂趋向于在油水界面吸附，水相中通过双键吸附在纳米粒子表面的油酸钠分子也有脱附的趋势，纳米颗粒在界面发生聚集。富集在油水界面的油酸钠分子中羧酸根与水相接触，疏水的碳氢链朝向油相。高速搅拌条件下羧酸根在纳米粒子表面吸附，当相界面上油酸钠分子数目足够多时，纳米粒子被转移到异辛烷中。
2．采用分子动力学方法模拟了CTA~+双层包覆的荷正电银纳米粒子的微观结构，我们构建的Ag纳米粒子非常稳定，在5A范围内有类晶形局部序列。内层CTA~+分子以头基弱吸附在Ag簇表面，所有吸附的CTA~+分子发生了严重的弯曲，致密的CTA~+双层有利于粒子的稳定性。N原子到银簇重心的距离分布结果与实验推论模型基本吻合，从而补充了实验，在原子水平上提供了有意义的微观结构信息。
3．采用简单的介观模型，通过耗散颗粒动力学计算得到了AOT／水、C_(12)EO_4／水二元体系的不同浓度时的相行为，计算的结果与实验相图吻合得很好。而水扩散率的结果有助于说明AOT／水体系层状相反常相行为，我们提出在40％AOT浓度时形成了一个缺陷结构-准反六角相，明显的降低了水扩散率，这个结构可能会导致介观相性质的改变，如降低液晶长程有序性。三个层状相体系的水扩散率随温度变化曲线说明，这个准反六角相结构升温后能够部分转变成正常的层状相结构，增加体系层状有序性。DPD模拟结果给我们提供了一个更好理解AOT／水体系相行为的视窗。
4．从分子的结构出发，采用DPD方法，预测了烷基咪唑氯化物或六氟磷酸盐／癸醇／水三元体系的聚集结构及其相图，尽管存在一定误差，但采用分子模拟预测相图仍不失为一种有意义的尝试，起到了一定的指导性作用。
5．亲水Ag纳米粒子／层状溶致液晶杂合体的DPD计算结果表明，AOT和C_(12)EO_4双层模板对于掺入的Ag纳米粒子的影响并不大，Ag纳米粒子仍然保持球形结构，只是在模板剂浓度较低时，水层空间较大，对于Ag纳米粒子的限制作用小，会发生一定程度聚集，粒径略有所增大。而掺入的Ag纳米粒子对模板结构有很大的影响，几乎在所有我们建立的体系中，模板的结构都发生了弯曲和形变，甚至其双层结构被破坏，使体系的有序性大大降低。通过Ag纳米粒子大小与模板层间距的空间匹配性分析发现，用于掺杂的Ag纳米粒子的粒径应该尽可能的小于水层厚度，才能进入液晶模板的水通道，形成稳定的杂合体；当两者不匹配时，Ag纳米粒子将“打碎”甚至“穿过”液晶双层，体系结构表现出混乱的排列，粒子粒径与模板介观空间的匹配性是这种无机／有机杂合体稳定和有序的基本要素。
分子模拟技术为纳米结构材料体系的研究提供了新的方法和思路，能够从原子、分子和介观水平上获得一些信息，弥补了实验表征手段的不足，分子模拟技术已逐渐成为一种强有力的理论工具，为研究新型功能纳米材料提供有价值的参考依据，必将推动纳米技术在各个领域里的研究和应用。
The study of nanostructure materials has been one of the most active areas, owing to their unique size-dependent chemical and physical properties. Thereinto, lyotropic liquid crystal (LLC) can be used as a physical template to assemble nanoparticles, which has important significance in novel functional nanostructure materials design, device hybrid materials development, biocatalysis and analysis, drug nano-controlled release etc.
Now, with the rapid development of computer science and technology, it obviously can't only depend on traditional experiment, and ignore molecular simulation method for the research of nanostructure materials. Molecular simulation can be used to obtain the system information about structures and properties at an atomic and molecular level with the help of computer numerical simulation.
According to the time and length scale, we choose three computation methods: Molecular Mechanics (MM), Molecular Dynamics (MD) and Dissipative Particle Dynamics (DPD) to study the microstructures and behaviors of nanoparticles, LLC and their inorganic/organic hybrid systems. Molecular simulations provide us intuitionistic images and structures information, which have important guiding significance for the nanostructure materials assembly and experiments design. There are three main studies included in this dissertation.
1. Molecular simulation studies of nanoparticles systems. In this part, two types of silver nanoparticles (negative and positive charged) are considered. Oleate anions and cetyltrimethyl ammonium bromide cations (CTA~+) are respectively used as capping agents to fabricate negatively or positively charged nanoparticles. In the simulations of negative charged silver nanoparticles, our studies focus on the structures of hydrophilic and hydrophobic nanoparticles and the phase transfer process between them. First, molecular mechanics method is used to confirm the adsorption modes of oleate anions on the silver surface, then the silver nanoparticles microstructures are simulated by molecular dynamics method, at last dissipative particle dynamics is carried out to model the phase transfer process, the following effects are studied in detail, including the concentration of emulsifier, inorganic salts and shear. As for the simulations of positive charged silver nanoparticles, molecular dynamics method is mainly used to study the microstructures of silver nanoparticles capped by CTA~+ double layers. These simulation results provide valuable theory support and micro-information to experiments.
2. Molecular simulation studies of LLC systems. The phase behaviors of different surfactants, including anion, cation and non-ion amphiphilic molecules are studied by DPD simulations. Combine with experiment phase graph, we can obtain the variety aggregation structures of binary or ternary systems. In the phase behaviors studies for the surfactants and ionic liquid molecules, several effects such as temperature, shear are considered. As a supplement to the experiment, DPD results intuitively show us the mesostructures of these molecules in different concentration range, which provide a new approach to explain experiment phenomena.
3. Molecular simulation studies of hybrid systems. The hydrophilic silver naoparticles capped by oleate molecules are doped into surfactant lamellar LLC. The distribution of nanoparticles in LLC, interaction between nanoparticles and LLC, and the stability of the hybrid systems are discussed from the DPD simulation results. Molecular simulation is used to study the relationship between structure and property at a molecular level, which provide a new idea for experiment.
Based on the experiments, we set up reasonable molecule's structure model, choose suitable simulation method according to different study purpose and systems. We have obtained some innovative results about system's structures and properties after a serial of computations and analysis, which deep probe into system's physical and chemistry properties from atomic, molecular and mesoscale level.
1. In the negative charged silver nanoparticles, oleate molecules' adsorption mode on the silver surface is changed with the solvent polarity. Molecular mechanics results show that the favorable adsorption mode of oleate is transformed from the double bond anchoring in the water to the carboxylate group anchoring in the isooctane solvent. A possible phase transfer mechanism is proposed based on the experiment and DPD results. It is analyzed that the addition of inorganic salts will decrease the critical micelle concentration and solubility of oleate in water, facilitating the adsorption of oleate molecules at the water/oil interface, there is also desorption of oleate molecules from silver nanoparticles surface. At the same time, there is some aggregation between nanoparticles at the interface. The adsorption of carboxylate group of sodium oleate molecules distributed at the interface makes the nanoparticles hydrophobic, and under high speed stirring, the silver particles can be transferred into isooctane eventually with a little increased diameter.
2. Molecular dynamics simulations are carried out to investigate the microstructure of a positively charged silver nanoparticle capped by CTA~+ bilayer on atomic scale. Three nanoparticle systems are constructed and calculated for structural comparison. The simulations show that in all three nanosystems CTA~+ dense shell is coated on the surface of silver cluster to form a stable nanoparticle with a crystal-like local order within 5 A. The configurations of CTA~+ molecular chains are also analyzed and it is found that the molecules are significantly curved. The distribution results of distance from N atoms to Ag cluster gravity center are in good agreement with the experiment deductive model.
3. With a simple mesoscopic model, the different phase structures of AOT/water and C_(12)EO_4/water system are reproduced by the DPD simulations. The calculation results are in very good agreement with the experimental phase diagram. Water diffusivity results are used to illuminate the anomalous phase behavior in the AOT/water lamellar phase. It is proposed that in the Intermediate-Concentration Regime (ICR) at about 40% concentration, a defective structure, pseudo-reversed hexagonal phase, is formed to evidently decrease the water diffusivity, which might produce some mesophase property changes, such as reduction of the liquid crystalline long-range order. Water diffusivity curves of three lamellar systems as a function of temperature indicate that the pseudo-reversed hexagonal structure in ICR will be partly transformed to a normal lamellar phase structure and enhanced system lamellar ordering after increasing temperature. Therefore, the DPD simulation results could provide us a new insight for better understanding of AOT/water phase behaviors.
4. DPD simulations are carried out to predict the aggregation structures and phase graphs of alkylimidazolium chloride or hexafluorophosphate/decanol/water ternary systems. Although there are some errors, it is a significative try for us to predict phase behaviors using DPD methods.
5. The DPD results of hydrophilic silver nanoparticles/LLC hybrids show that there is little influence of AOT and C12EO4 bilayers template on doped silver nanoparticles, which could keep spheral shape. There are also some aggregations of silver nanoparticles when the surfactants concentration is low. However, the doped silver nanoparticles bring much influence on the template structures. Almost in all hybrid systems, the template is curved and deformed, even the bilayer is destroyed, and the system order great decreased. It is found that the doped nanoparticles should be small as possible as can be to enter the water layer of LLC to form stable hybrids. When their sizes are not matched between nanoparticles and water layer, the silver nanoparticles would break or traverse through the surfactant bilayers. Therefore, the match between nanoparticles size and template mesoscale space is the basic factor for this inorganic/organic hybrids' order and stability.
Molecular simulation provides us a new method to study nanostructure materials systems, which can obtain some information at atomic, molecular and mesoscale level. As a supplement to experiment, molecular simulation is becoming a new theoretical tool to give much valuable reference information for the study of novel functional nanomaterials. We believe that molecular simulation could accelerate the research and application of nanotechnique in various fields.
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