Journal of Molecular Liquids最新文献_第10页

Synthesis and assessment of a polymer-based additive in fracturing fluids for reducing frictional pressure drop 降低压裂液摩擦压降的聚合物基添加剂的合成与评价

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-11-23 DOI: 10.1016/j.molliq.2025.129001

Shahin Farid-Tazekand , Shahin Kord , Touba Hamoule , Abbas Ayatizadeh Tanha

One important method for promoting the production of hydrocarbons is hydraulic fracturing; however, the use of high-viscosity fracturing fluids frequently results in significant frictional pressure losses, higher pumping costs, and possible formation damage. A new drag reducer modified nano-silica-based polyacrylamide (MNS-PAAM), designed to provide higher efficiency in high-temperature and high-salinity conditions, is presented in this study in order to alleviate these problems. MNS-PAAM was synthesized through in situ dispersion polymerization using KH-550-functionalized nano-silica, acrylamide (AM), and 2-acrylamido-2-methylpropanesulfonic acid (AMPS). Fourier Transform Infrared (FTIR) spectroscopy confirmed the successful incorporation of functional groups, and Field Emission Scanning Electron Microscopy (FESEM) revealed a highly interconnected, uniform network structure that enhances mechanical strength and resistance to shear degradation. The polymer displayed rapid dissolution in water (complete solubility within 15 s) and achieved an optimal drag reduction (DR) of 78.31 % at 1 % v/v concentration and 30 °C, while maintaining 70.61 % DR even at 120 °C, highlighting its excellent thermal stability. In saline solutions containing 20,000 ppm NaCl, MNS-PAAM retained a high DR, decreasing only moderately from 63.74 % at 30 °C to 53.13 % at 120 °C, demonstrating good salt tolerance. Comparative investigations demonstrated that MNS-PAAM consistently outperforms commercial polyacrylamide (PAM) and xanthan gum (XG), especially under extreme temperature and salinity conditions. These findings indicate that the synergistic strengthening effects of nano-silica and sulfonated groups efficiently stabilizes the polymer chains, reduce flow resistance, and suppress turbulence, providing a reliable, practical solution for slick-water fracturing in deep, high-temperature reservoirs.

提高油气产量的一种重要方法是水力压裂；然而，高粘度压裂液的使用往往会导致显著的摩擦压力损失、更高的泵送成本，并可能对地层造成损害。为了解决这些问题，本研究提出了一种新的减阻剂改性纳米硅基聚丙烯酰胺（MNS-PAAM），旨在在高温和高盐度条件下提供更高的效率。以kh -550功能化纳米二氧化硅、丙烯酰胺（AM）和2-丙烯酰胺-2-甲基丙磺酸（AMPS）为原料，采用原位分散聚合法制备了MNS-PAAM。傅里叶变换红外光谱（FTIR）证实了功能基团的成功结合，场发射扫描电子显微镜（FESEM）显示了高度互连，均匀的网络结构，提高了机械强度和抗剪切降解能力。该聚合物在水中溶解迅速（15 s内完全溶解度），在1% v/v浓度和30°C条件下，减阻率（DR）达到78.31%，在120°C条件下仍保持70.61%，显示出优异的热稳定性。在含20,000 ppm NaCl的盐水溶液中，MNS-PAAM保持了较高的DR，仅从30°C时的63.74%适度下降到120°C时的53.13%，表现出良好的耐盐性。对比研究表明，MNS-PAAM的性能一直优于商用聚丙烯酰胺（PAM）和黄原胶（XG），特别是在极端温度和盐度条件下。这些发现表明，纳米二氧化硅和磺化基团的协同强化作用有效地稳定了聚合物链，降低了流动阻力，抑制了湍流，为深部高温储层的滑滑水压裂提供了可靠、实用的解决方案。

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引用次数: 0

Exploring hydrophobicity-induced micellization in Pluronics® blends for drug delivery enhancement and cytotoxicity assay 探索Pluronics®混合物中疏水性诱导的胶束作用，用于增强药物传递和细胞毒性测定

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-11-23 DOI: 10.1016/j.molliq.2025.129012

Nitumani Tripathi , Anu Jain , Jitendra Mata , Nand Kishore , Ketan Kuperkar , Pratap Bahadur

This study aims to investigate the self-assembly behavior in blended block copolymers (BCPs) with different poly(ethylene oxide, EO) and similar poly(propylene oxide, PO) block lengths. The blended BCPs (commercially known as Pluronics®), specifically F98 and L92, exhibited varied solution behavior characteristics in an aqueous solution environment. At high concentration (5 %w/v), Pluronic® F98 exists as molecularly dissolved unimers or Gaussian chains. However, adding a very hydrophobic Pluronic® L92, even at a lower concentration, induced micellization and promoted micellar growth/transition. The tensiometric experiments provided insight into the intermolecular hydrophobic interactions at the air-liquid interface, resulting in favourable micellization. The relative solution viscosity (η_rel) measurements indicated significant variations in the flow behavior, ranging from fluidic to viscous, suggesting a probable micellar growth or morphology transition. The temperature-dependent micellization in these binary systems was thoroughly investigated using high-sensitivity differential scanning calorimetry (HSDSC), which revealed characteristic changes in heat capacity. Interestingly, this led to a novel dual-endothermic micellization process, highlighting the novelty of the work. Dynamic light scattering (DLS), through normalized intensity autocorrelation profiles and count rate analysis, provided evidence of micellar size distribution, growth behavior, and scattering intensity. The small-angle neutron scattering (SANS) technique, on the other hand, revealed the varied structural morphologies formed in the blended micellar system. Furthermore, the potential use of these blended Pluronic® micelles was explored as nanocarrier templates for enhancing the solubility of the anticancer drug- quercetin (QCT), as depicted from the spectral analyses through the assessment of standard free energy of solubilization (∆G^o), drug loading efficiency (DL%), encapsulation efficiency (EE%), and partition coefficient (P). Detailed in vitro drug release kinetics optimisation is presented, employing various kinetic models. The MTT assay was used to assess cytotoxicity in anticancer research and gauge the effectiveness of QCT-loaded blended Pluronics® micelles.

本研究旨在研究不同聚环氧乙烷（EO）和相似聚环氧丙烷（PO）嵌段共聚物的自组装行为。混合bcp（商业上称为Pluronics®），特别是F98和L92，在水溶液环境中表现出不同的溶液行为特征。在高浓度（5 %w/v）下，Pluronic®F98以分子溶解单体或高斯链的形式存在。然而，加入疏水性很强的Pluronic®L92，即使在较低的浓度下，也能诱导胶束化并促进胶束的生长/转变。张力实验提供了在空气-液体界面的分子间疏水相互作用的见解，导致有利的胶束化。相对溶液粘度（η - rel）的测量表明，流体的流动行为发生了显著的变化，从流体到粘性，表明可能发生了胶束生长或形态转变。利用高灵敏度差示扫描量热法（HSDSC）深入研究了这些二元体系中的温度依赖胶束化，揭示了热容量的特征变化。有趣的是，这导致了一种新的双吸热胶束化过程，突出了这项工作的新颖性。动态光散射（DLS）通过归一化强度自相关曲线和计数率分析，提供了胶束尺寸分布、生长行为和散射强度的证据。另一方面，小角中子散射（SANS）技术揭示了混合胶束体系中形成的不同结构形态。此外，这些混合Pluronic®胶束的潜在用途是探索作为纳米载体模板，以提高抗癌药物-槲皮素（QCT）的溶解度，从光谱分析中通过评估标准自由溶解能（∆Go），载药效率（DL%），包封效率（EE%）和分配系数(P)来描述。详细的体外药物释放动力学优化提出，采用各种动力学模型。MTT试验用于评估抗癌研究中的细胞毒性，并测量装载qct的混合Pluronics®胶束的有效性。

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引用次数: 0

Influence of the chain length on the thermal and dielectric properties of thermotropic liquid crystals 链长对热致液晶热性能和介电性能的影响

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-11-23 DOI: 10.1016/j.molliq.2025.129010

Manel Ben Salah , Naoufel Ben Hamadi , Ahlem Guesmi , Taoufik Soltani , Yves Chevalier

A novel series of liquid crystals was obtained using hydrogen-bonded 2:1 complexes of 4-n-alkoxy-2-fluorobenzoic acid (nOBAF) and succinic acid. The formation of these complexes was confirmed by infrared spectroscopy. Their thermal behavior was investigated by differential scanning calorimetry and polarized optical microscopy. All of the synthesized complexes exhibited smectic A (SmA) and nematic mesophases. The temperature range of the nematic phase was wider for the compounds with shorter alkoxy chain. The SmA phase became more prevalent as the alkoxy chain was lengthened. The complex dielectric permittivity in the frequency range from 1 Hz to 10 MHz showed a relaxation at 4 MHz coming from the rotations of molecules around their main axis and a low frequency relaxation due to the presence of ionic species. The latter was stronger for short-chained mesogens and caused a strong electroconvection phenomenon.

采用4-n-烷氧基-2-氟苯甲酸（nOBAF）与琥珀酸的2:1氢键配合物制备了一系列新型液晶。红外光谱证实了这些配合物的形成。用差示扫描量热法和偏光显微镜研究了它们的热行为。所有合成的配合物均表现为近晶A （SmA）和向列相中间相。烷氧基链越短，向列相的温度范围越宽。随着烷氧基链的延长，SmA相变得更加普遍。在1 ~ 10 MHz的频率范围内，复介电常数在4 MHz表现出分子绕其主轴旋转的弛豫，而由于离子种类的存在而表现出低频弛豫。后者对短链介质更强，并引起强烈的电对流现象。

引用次数: 0

Computational discovery of green deep eutectic solvents for sustainable acetonitrile–water separation 用于乙腈-水可持续分离的绿色深共晶溶剂的计算发现

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-11-21 DOI: 10.1016/j.molliq.2025.128966

Dongjin Kim , Dong-Woo Cho , Yongjin Lee

Acetonitrile and water form an azeotrope that is difficult to separate by conventional distillation. Liquid–liquid extraction (LLE) using deep eutectic solvents (DESs) provides an energy-efficient and sustainable alternative for breaking this azeotrope. In this study, we present a large-scale in-silico screening strategy to identify optimal solvents for the extractive separation of acetonitrile–water mixtures. Our three-stage workflow assessed (i) intermolecular interaction energies via molecular dynamics (MD) simulations, (ii) partition coefficient (log P) from free-energy calculations, and (iii) environmental, health, and safety (EHS) profiles of the DES components using QSAR models. From an initial library of 1014 candidates, the workflow identified two ChCl-based DESs—paired with 2-methyl-4-hydroxypyridine and L-α-hydroxyisovaleric acid—that combined high extraction efficiency with favorable green metrics. Ternary LLE MD simulations confirmed the preferential partitioning of acetonitrile into the DES-rich phase, characterized by enhanced DES–acetonitrile coordination and reduced acetonitrile–water contacts. Subsequent molecular analysis revealed that effective DESs combine strong hydrogen-bond donation to acetonitrile with balanced hydrophobicity to repel water, establishing key design principles for high-performance solvents in aqueous azeotropic mixtures. This study highlights the power of computational solvent design to accelerate the discovery of greener azeotrope breakers and advance sustainable chemical separation processes.

乙腈和水形成一种难以用常规蒸馏分离的共沸物。采用深度共晶溶剂（DESs）的液-液萃取（LLE）为破坏这种共沸物提供了一种节能且可持续的替代方法。在这项研究中，我们提出了一种大规模的硅筛选策略，以确定提取分离乙腈-水混合物的最佳溶剂。我们的工作流程分为三个阶段：(i)通过分子动力学（MD）模拟评估分子间相互作用能，（ii）通过自由能计算计算分配系数（log P），以及（iii）使用QSAR模型评估DES组件的环境、健康和安全（EHS）概况。从最初的1014个候选物库中，该工作流程确定了两种基于chcl的dess2 -与2-甲基-4-羟基吡啶和L-α-羟基异戊酸配对-结合了高萃取效率和有利的绿色指标。三元LLE - MD模拟证实了乙腈优先分配到des -富相，其特征是des -乙腈配位增强，乙腈-水接触减少。随后的分子分析表明，有效的DESs结合了对乙腈的强氢键给予和平衡的疏水性，从而建立了水共沸混合物中高性能溶剂的关键设计原则。这项研究强调了计算溶剂设计的力量，可以加速发现更环保的共沸剂和推进可持续的化学分离过程。

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引用次数: 0

Formyl-benzyl-tagged ionic liquid derivatives: synthesis, molecular docking, and dynamic simulation approach for anticancer drug discovery 甲酰苄基标记的离子液体衍生物：抗癌药物发现的合成、分子对接和动态模拟方法

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-11-21 DOI: 10.1016/j.molliq.2025.128978

Sonaxi , Anshul Singh , Ravi Tomar

The development of novel anticancer agents is crucial for enhancing patient outcomes and reducing adverse effects in cancer treatment. Owing to their structural versatility and minimal side effects, ionic liquids are increasingly investigated as potential drug scaffolds, especially when integrated with bioactive moieties like 1,3-benzodioxole, known for its ability to inhibit tubulin polymerization. In this study, we have designed, synthesized and screened formyl-benzyl ionic liquid derivatives of benzodioxole through molecular docking and ADMET studies using various open-source software such as HEX 8.0 server, GROMACS, SwissADME, and PhaKinPro servers. Based on binding affinities from protein-ligand molecular docking analyses, ionic liquid derivatives containing anions such as bistrifluoromethylamide, octyl sulfate, trifluoromethanesulfonate, dichloroacetate, and trifluoroacetate, with a common cation of N-(benzo[d] [1,3] dioxol-5-ylmethyl)-4-formyl-N, N-dimethylbenzenaminium, are identified as potent candidates. The docked complexes of the screened compounds underwent dynamic simulations for 10 ns to assess their compatibility. The docking analyses and ADMET predictions revealed that BMFB-DCA, BMFB-TFA and BMFB-OTf prove to be a computationally identified lead candidate. The dynamic simulation findings, as well as those from another docking server, validated the docking of ligands with the tubulin receptor. These findings highlight the potential and favorable physicochemical characteristics of these ionic liquids as computationally identified leads, generating hypotheses for future experimental validation in anticancer research.

在癌症治疗中，新型抗癌药物的开发对于提高患者预后和减少不良反应至关重要。由于其结构的通用性和最小的副作用，离子液体越来越多地被研究作为潜在的药物支架，特别是当与生物活性成分如1,3-苯并二唑结合时，以其抑制微管蛋白聚合的能力而闻名。在本研究中，我们利用HEX 8.0服务器、GROMACS、SwissADME、PhaKinPro服务器等多种开源软件，通过分子对接和ADMET研究，设计、合成并筛选了苯并二唑甲酰-苄基离子液体衍生物。根据蛋白质-配体分子对接分析的结合亲和力，含有阴离子的离子液体衍生物，如双三氟甲基酰胺、硫酸辛酯、三氟甲烷磺酸盐、二氯乙酸盐和三氟乙酸盐，具有N-（苯并[d][1,3]二氧基-5-甲基）-4-甲酰基-N， N-二甲基苯胺的共同阳离子，被确定为有效的候选者。对所筛选化合物的对接物进行了10 ns的动态模拟，以评估其相容性。对接分析和ADMET预测表明，BMFB-DCA、BMFB-TFA和BMFB-OTf被证明是计算确定的主要候选者。动态模拟结果，以及来自另一个对接服务器的结果，验证了配体与小管蛋白受体的对接。这些发现突出了这些离子液体作为计算确定的线索的潜力和有利的物理化学特性，为未来抗癌研究的实验验证提供了假设。

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引用次数: 0

Molecular modeling, quantum chemical assessment and synergistically controlled performance metrics of 1,3,5 Triazine based molecules for solar cell applications: A cost effective approach 基于1,3,5三嗪的太阳能电池分子的分子建模、量子化学评估和协同控制性能指标：一种成本有效的方法

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-11-21 DOI: 10.1016/j.molliq.2025.129003

Ali Raza Ayub , Sadia Noureen , Hammad Majeed , Nimra Razzaq , Javed Iqbal

Taking into account the the importance of photovoltaic components with a range of utilization in optoelectronics, the present study evaluated 1,3,5-Triazine molecules using quantum chemistry. The core raw material is cyanuric chloride which makes it a significantly cost effective approach. The performance of newly designed molecules is assessed by a range of parameters including density of state (DOS), transition density matrix (TDM) study, frontier molecular orbital (FMO), dipole moment, MEP and reorganization energy. The modifications in synthesized molecule results in reduction of HOMO-LUMO energy gap (4.04–4.70 eV) in comparison with S1 (reference molecule) 4.76 eV. SA-3 exhibits the highest charge transfer, an important property of conductive materials. In comparison to the reference molecule, each newly designed compound (SA1-SA5) shows a smaller band gap and improved absorption. The designed molecule, SA-2 has the highest potential for charge dissociation and the lowest binding energy. SA-5 has the largest dipole moment in both the gaseous phase and in solvent. All innovative molecules showed more accurate reorganizational energy of electron (0.32–0.512 eV) as well as hole (0.177–0.87 eV). SA-1 showed most charging mobility due to its lowest electron reorganizational energy. DOS analysis suggests that newly designed molecules possess a smaller band separation, which is indicative of increased reactivity, less stability, and a less stiff or “soft” character. In TDM analysis, SA-5 in the gaseous phase showed the donor and acceptor groups' least coefficient interaction, showing the easiest and maximum dissociation at the excited state, whereas SA-2 in the solvent phase exhibited the most. Therefore, the qualities provide more insight into their potential use in photonic devices and developed molecules can be employed in the production of cost-effective and high-performance solar cells made of organic materials in future, as this theoretical framework demonstrates their superiority.

考虑到光伏组件在光电子学中广泛应用的重要性，本研究利用量子化学方法对1,3,5-三嗪分子进行了评价。核心原料是三聚氰胺，这使它成为一种成本效益显著的方法。通过态密度（DOS）、跃迁密度矩阵（TDM）研究、前沿分子轨道（FMO）、偶极矩、MEP和重组能等参数对新设计分子的性能进行了评价。与参比分子S1相比，合成分子的HOMO-LUMO能隙减小了4.04-4.70 eV。SA-3表现出最高的电荷转移，这是导电材料的一个重要特性。与参比分子相比，每个新设计的化合物（SA1-SA5）显示出更小的带隙和更好的吸收。设计的分子SA-2具有最高的电荷解离电位和最低的结合能。SA-5在气相和溶剂中的偶极矩都最大。所有创新分子均具有更精确的电子重组能（0.32 ~ 0.512 eV）和空穴重组能（0.177 ~ 0.87 eV）。由于SA-1的电子重组能最低，因此其电荷迁移率最高。DOS分析表明，新设计的分子具有较小的带分离，这表明增加了反应性，稳定性较差，并且不那么僵硬或“软”的特征。在TDM分析中，气相中SA-5的供体和受体基团的相互作用系数最小，在激发态下解离最容易和最大，而溶剂相中SA-2的解离最多。因此，这些性质为它们在光子器件中的潜在用途提供了更多的见解，并且由于这一理论框架证明了它们的优越性，因此开发的分子将来可以用于生产由有机材料制成的具有成本效益和高性能的太阳能电池。

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引用次数: 0

Kinetics of melt and cold crystallization of antiferroelectric smectic phase 反铁电近晶相熔体及冷结晶动力学

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-11-21 DOI: 10.1016/j.molliq.2025.128981

Łukasz Kolek , Tomasz Rozwadowski , Kamil Dychtoń

In this article, we investigate melt and cold crystallization in the antiferroelectric smectic phase SmC*_A of octan-2-yl 4′-((4-((2-fluoro-4-((5-(2,2,3,3,4,4,4-heptafluorobutoxy)pentyl)oxy) benzoyl)oxy)benzoyl)oxy)-biphenyl-4-carboxylate using differential scanning calorimetry and polarized optical microscopy. To describe the complex crystallization behavior, we utilize kinetic models including the Avrami and Avramov equations under isothermal conditions and the Ozawa and Mo equations for the nonisothermal process. We found that melt crystallization and cold crystallization are governed by different mechanisms. The melt crystallization at temperatures higher than 10 °C is thermodynamically controlled, whereas at lower temperatures the main mechanism shifts to molecular diffusion. In contrast, cold crystallization, which also occurs at temperatures both below and above 10 °C, is primarily governed by diffusion. Additionally, we describe the influence of the transition between smectic phases on cold crystallization. The investigation reveals that crystals grow mostly in three-dimensional forms during both cooling and heating, and the differences in their formation are reflected in the crystallization activation energy, which is higher for cold crystallization.

本文利用差示扫描量热法和偏振光学显微镜研究了辛烷-2-基4′-（（4-（2-氟-4-（（5-（2,2,3,3,4,4,4-七氟丁基）戊基）氧基）苯甲酰）氧基）苯甲酰）氧基)联苯基-4-羧酸酯在反铁电近晶相SmC*A中的熔融和冷结晶。为了描述复杂的结晶行为，我们使用了动力学模型，包括等温条件下的Avrami和Avramov方程，以及非等温过程的Ozawa和Mo方程。我们发现熔体结晶和冷结晶受不同的机理控制。在高于10℃的温度下，熔体结晶受热力学控制，而在较低的温度下，主要机制转向分子扩散。相反，冷结晶，也发生在温度低于或高于10°C，主要是由扩散控制的。此外，我们还描述了近晶相之间的转变对冷结晶的影响。研究表明，在冷却和加热过程中，晶体大多以三维形式生长，其形成的差异反映在结晶活化能上，冷结晶时晶体活化能更高。

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引用次数: 0

Phase behavior and relative stability of iproniazid polymorphs 异丙咪唑多晶物的相行为及相对稳定性

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-11-21 DOI: 10.1016/j.molliq.2025.128968

Ksenia V. Drozd, Alex N. Manin, German L. Perlovich

A solid-form landscape of the drug substance iproniazid (IPN) was investigated to elucidate its polymorphic phase behavior and relative stability. A multi-technique approach, employing thermal analysis, sublimation, solubility, and solution calorimetry, provided a thorough characterization of IPN polymorphs. Form I was confirmed as the most thermodynamically stable polymorph of the drug under ambient conditions. Lattice energy calculations corroborated the experimental findings, showing that form I has the lowest energy. The study demonstrated that the selective formation of metastable forms II and III can be kinetically controlled by specific processing parameters, including the duration of mechanical grinding, the composition of the dissolution medium in freeze-drying experiments, and temperature. These findings provide a complete thermodynamic and kinetic framework for controlling the solid-state form of IPN, which is crucial for its pharmaceutical development.

研究了原料药异丙咪唑（IPN）的固体形态，以阐明其多晶相行为和相对稳定性。采用热分析、升华、溶解度和溶液量热法等多技术方法，对IPN多晶型进行了全面表征。形式I被证实是该药物在环境条件下热力学最稳定的多晶型。晶格能量计算证实了实验结果，表明形式I具有最低的能量。研究表明，亚稳型II和亚稳型III的选择性形成可以通过特定的加工参数（包括机械研磨时间、冻干实验中溶解介质的组成和温度）进行动力学控制。这些发现为控制IPN的固态形态提供了一个完整的热力学和动力学框架，这对其药物开发至关重要。

引用次数: 0

A Triphenyl methane based optical sensor: Cost-effective starch-PVA film based sensor as pH clock for onsite pH determination 基于三苯基甲烷的光学传感器：具有成本效益的淀粉-聚乙烯醇薄膜传感器作为现场pH值测定的pH时钟

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-11-21 DOI: 10.1016/j.molliq.2025.128972

Arobinda Kakoti , Anisha Pegu , Alok Kumar Das , Prasanta Kumar Saikia , Prithiviraj Khakhlary

The pH is pivotal for functioning of the biological as well as chemical processes. Also, pH value indicates of contemporary state of these processes. Considering these, we developed an inexpensive optical sensor (sensor 1) for monitoring pH spectrophotometrically as well as visually in the whole pH range. In solution phase this sensor clearly distinguishes the acidic and basic as well as the neutral state of the system. For on-site pH monitoring, sensor 1 was immobilized with starch/PVA polymer matrix to obtain film–based sensor, 1@SPC. The film was orange in colour in acidic condition and pink in alkaline condition, while in neutral condition it was yellow. The RGB contents of the photographs of films before and after treatment with different pH solution was determined by using digital application. Notably, significant linearity was observed in the red content of the photographs with respect to pH values in both acidic and alkaline region. The film based sensor (1@SPC) was a simple, inexpensive, portable and reusable pH sensor with quick response time, high accuracy, high stability and exhibits visible change. The practicability of the film (1@SPC) was demonstrated with various real samples such as lemon juice, commercial antacid and vinegar etc. Again, the film (1@SPC) distinguishes the urine samples for a healthy person and a person with liver cirrhosis. The film exhibited aerial reversibility which enables the film to use for many cycles without use of any anlytes.

pH值对生物和化学过程的功能至关重要。同时，pH值表明了这些过程的当代状态。考虑到这些，我们开发了一种廉价的光学传感器（传感器1），用于在整个pH范围内分光光度和视觉监测pH。在溶液阶段，该传感器清楚地区分酸性和碱性以及系统的中性状态。对于现场pH监测，传感器1用淀粉/PVA聚合物基质固定，得到薄膜型传感器，1@SPC。该膜在酸性条件下呈橙色，在碱性条件下呈粉红色，在中性条件下呈黄色。采用数码应用测定了不同pH溶液处理前后胶片照片的RGB含量。值得注意的是，在酸性和碱性区域，照片中的红色含量与pH值均呈显著线性关系。薄膜传感器（1@SPC）是一种简单，廉价，便携式和可重复使用的pH传感器，具有快速响应时间，高精度，高稳定性和可见变化。用柠檬汁、商业抗酸剂和醋等各种实际样品证明了该薄膜（1@SPC）的实用性。再次，该影片（1@SPC）区分了健康人与肝硬化患者的尿液样本。薄膜表现出空中可逆性，这使得薄膜可以在不使用任何分析物的情况下使用许多循环。

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引用次数: 0

Exploring non-deterministic behavior in Nematic liquid crystals for true random number generation 探索向列型液晶中真随机数生成的非确定性行为

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2025-11-20 DOI: 10.1016/j.molliq.2025.128971

Wafa Zulfiqar , Jae Hoon Lee , Jong-Hyun Kim

This study presents a true random number generation method utilizing a nematic liquid crystal with negative dielectric anisotropy. An electric field was applied to induce structural frustration within homeotropically aligned nematic liquid crystal cell, which results in distinct optical textures visible under crossed polarizers. These textures were captured using a polarized optical microscope and binary bits were extracted from the images using digital image processing tools like Sobel filter, Sato tubeness filter, and alpha-trimmed mean filter. Approximately 2300 images were processed, each generating a binary sequence of approximately 50 k bits for computational purposes. The binary sequences obtained using the three filters passed all the applicable NIST tests with uniformity which indicate their true random nature. The results show the efficiency of nematic liquid crystal system as reliable source for true random number generation. If the response of the liquid crystal, the overall image size, and the size of each bit in image are optimized, it is expected that random numbers can be generated at a rate of several M bits/s.

本文提出了一种利用负介电各向异性向列液晶的真随机数生成方法。利用电场诱导各向同性排列的向列液晶胞的结构受挫，在交叉偏振光下产生明显的光学纹理。使用偏振光学显微镜捕获这些纹理，并使用Sobel滤波器、Sato管度滤波器和alpha-trim均值滤波器等数字图像处理工具从图像中提取二进制位。大约2300个图像被处理，每个生成一个大约50 k比特的二进制序列用于计算目的。使用这三种滤波器得到的二值序列均匀地通过了所有适用的NIST测试，表明它们真正的随机性质。结果表明，向列液晶系统是生成真随机数的可靠来源。如果对液晶的响应、图像的整体尺寸以及图像中每个比特的大小进行优化，预计可以以几个M bits/s的速率生成随机数。

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