bluuebunny/crossref_metadata_2025_split huggingface dataset:
Simultaneous Spectrophotometric Determination of Uranium and Thorium Using Arsenazo III by H‐Point Standard Addition Method and Partial Least Squares Regression
Authors: Niazi Ali , Ghasemi Nahid , Goodarzi Mohammad , Ebadi Ali 
Published: May 2015

AbstractSimultaneous determination of uranium and thorium using arsenazo III as a chromogenic reagent at pH 1.70 by H‐point standard addition method (HPSAM) and partial least squares (PLS) calibration is described. Under optimum conditions, the simultaneous determinations of uranium and thorium by HPSAM were performed. The absorbencies at one pair of wavelengths, 649 and 669 nm, were monitored with the addition of standard solutions of uranium. The results of applying the HPSAM showed that uranium and thorium can be determined simultaneously with weight concentration ratios of uranium to thorium varying from 20:1 to 1:15 in the mixed sample. By multivariate calibration methods such as PLS, it is possible to obtain a model adjusted to the concentration values of the mixtures used in the calibration range. In this study, the calibration model is based on absorption spectra in the 600–750 nm range for 25 different mixtures of uranium and thorium. Calibration matrices contained 0.10–21.00 and 0.25–18.5 μg mL−1 of uranium and thorium, respectively. The RMSEP for uranium and thorium were 0.7400 and 0.7276, respectively. Both proposed methods (HPSAM and PLS) were also successfully applied to the determination of uranium and thorium in several synthetic and real matrix samples.
Quantitation of Diltiazem Hydrochloride in Commercial Dosage Forms by Visible Spectrophotometry
Authors: Rahman Nafisur , Azmi Syed Najmul Hejaz , Ahmad Yasmin 
Published: May 2015

AbstractA selective and sensitive visible spectrophotometric method has been described for the quantitation of diltiazem hydrochloride in commercial dosage forms. The method is based on the reaction of the tertiary amino group of the drug with sodium hypochlorite to form the chloro drug derivative, followed by the destruction of the excess hypochlorite by sodium nitrite and the subsequent development of blue color takes place by the reaction of chloro derivative of drug with starch and potassium iodide in sodium bicarbonate medium. The maximum absorbance of the resulting blue solution is read at 540 nm. Under the optimized experimental conditions, Beer's law is obeyed in the concentration range of 2.5–25.0 μg mL−1 with a linear regression equation of A = 9.85 × 10−4 + 4.90 × 10−2 C and coefficient of correlation, r = 0.9999. The molar absorptivity is found to be 2.26 × 104L mol−1 cm−1. The limits of detection and quantitation of the proposed method are 0.12 and 0.37 μg mL−1, respectively. The proposed method has been successfully applied for the quantitation of diltiazem hydrochloride in commercial dosage forms. The results of the proposed method compared with those of Abdellatef's spectrophotometric method presented good mean recovery with acceptable true bias of all pharmaceutical samples within ± 2.0%.
Efficient Trimethylsilylation of Alcohols and Phenols with HMDS in the Presence of a Catalytic Amount of 1,3‐Dibromo‐5,5‐Dimethylhydantoin (DBDMH) as a Safe and Cheap Industrial Chemical
Authors: Khazaei Ardeshir , Rostami Amin , Mahboubifar Marjan 
Published: May 2015

Abstract1,3‐Dibromo‐5,5‐dimethylhydantoin (DBDMH) is found to be an effective catalyst for trimethylsilylation various alcohols and phenols with hexamethyldisilazane (HMDS) in dichloromethane at room temperature.
A Versatile and Practical Synthesis of 1,1‐Diacetates from Aldehydes Catalyzed by Cyanuric Chloride
Authors: Bandgar Babasaheb P. , Joshi Neeta S. , Kamble Vinod T. 
Published: May 2015

AbstractStructurally diverse aldehydes are successfully converted into 1,1‐diacetates with acetic anhydride using cyanuric chloride as a mild, convenient and inexpensive catalyst under solvent‐free conditions. The noteworthy features of the present system are shorter reaction times, and mild and solvent‐free conditions. Furthermore, it offers chemoselective protection of aldehydes.
Synthesis of Deuterium Labeled (±)‐2,5‐Dimethoxyamphetamine (DMA), (±)‐4‐Bromo‐2,5‐Dimethoxyamphetamine (DOB), and (±)‐4‐Methoxyamphetamine (PMA) as Internal Standards for Quantitative Analyses by GC‐MS
Authors: Xu Ya‐Zhu , Lin Huei‐Ru , Lua Chang‐Ahai , Chen Chinpiao 
Published: May 2015

AbstractDMA, DOB and PMA are increasingly abused central nervous system stimulants with neurotoxic properties. In recent years, many controlled substance analogs (designer drugs) with a large variety of structures have reached the illegal market, making their identification difficult. Therefore, this work studies the synthesis of DOB‐d6, DMA‐d6 and PMA‐d3 as internal standards for use in gas chromatography‐mass spectrometry (GC‐MS) to identify controlled substances.
Synthesis of Newly Substituted Pyrazoles and Substituted Pyrazolo[3,4‐b]Pyridines Based on 5‐Amino‐3‐Methyl‐1‐Phenylpyrazole
Authors: El‐Emary Talaat I. 
Published: May 2015

AbstractThe reaction of the aminopyrazole 1 with benzenesulfonyl chloride, arenediazonium salt, chloroacetyl chloride, ethoxy methyleneamlononitrile and with ethyl 2‐cyano‐3‐ethoxyacrylate gave the substituted 3‐methyl‐1‐phenylpyrazole 2–5a,b. Compound 5b was cyclized to 6 and to 7 by treating it with AlCl3 and with POCl3, respectively. Compound 6 converted to 7 by boiling it in POCl3/PCl5. Compound 10b was produced through reaction of 9 with acetophenone. Reaction of 1 with benzylidinemalononitrile afforded 11. New methods for preparation of 15 and 16 are described. The reaction of 8 with malononitrile, thiosemicarbazide, phenyl hydrazine and acetophenone afforded compounds 18–21. The reaction of 21 with malononitrile gave 22. Compounds 23–26 were produced upon reaction of 10a with malononitrile, phenyl hydrazine, thiosemicarbazide, semicarbazide and with benzaldehyde, respectively.
The Nitrogen‐Assisted Triphenylphosphine Displacement of Thiazoline Ligand in Palladium(II) Complex: Crystal Structures of [Pd(PPh3)2(η1‐\documentclass{article}\pagestyle{empty}\begin{document}$ \left[{{\rm Pd}\left({{\rm PPh}_3 } \right)_2 \left({n^1 \bar - } \right)\left({{\rm Br}} \right)} \right] $\end{document})(Br)] and [Pd(PPh3)(Br)]2(μ,η2‐\documentclass{article}\pagestyle{empty}\begin{document}$ \left[{{\rm Pd}\left({{\rm PPh}_3 } \right)_2 \left({{\rm Br}} \right)\left({{\rm \mu },n^2 \bar - } \right)_2 } \right] $\end{document})2
Authors: Yih Kuang‐Hway , Wang Hsiao‐Fen , Lee Gene‐Hsiang 
Published: May 2015

AbstractTreatment of Pd(PPh3)4 with 2‐bromothiazoline, Br\documentclass{article}\pagestyle{empty}\begin{document}$ {\rm Br}, $\end{document}, in dichloromethane at ‐20 °C causes an oxidative addition reaction to produce the palladium complex [Pd(PPh3)2(η1\documentclass{article}\pagestyle{empty}\begin{document}$ \left[{{\rm Pd}\left({{\rm PPh}_3 } \right)_2 \left({{\rm \eta }^1 - } \right)\left({{\rm Br}} \right)} \right]2 $\end{document})(Br)] 2 by substituting two triphenylphosphine ligands. In dichloromethane complex 2 at room temperature for 8 h, it undergoes displacement of the triphenylphosphine ligand to form the dipalladium complex [Pd(PPh3)Br]2(μ,η2\documentclass{article}\pagestyle{empty}\begin{document}$ \left [{{\rm Pd}\left({{\rm PPh}_3 } \right)_2 \left({{\rm Br}} \right)} \right]_2 \left({{\rm \mu },{\rm \eta }^2 - } \right)_2 3 $\end{document})2 3 in which the two thiazoline ligands coordinated through carbon to one metal center and bridged the other metal through nitrogen atom. Complexes 2 and 3 are characterized by X‐ray diffraction analyses.
Synthesis of a Novel Type of Phosphates of Puerarin
Authors: Chen Xiao‐Lan , Qu Ling‐Bo , Yuan Jin‐Wei , Zhao Yu‐Fen 
Published: May 2015

AbstractA novel type of phosphated puerarin derivatives were synthesized through a simplified Atheron‐Todd reaction for the first time. The structure of these compounds were elucidated by IR, ESI‐MS and NMR. Moreover, the reason the dialkylphophite reagent had different chemselectivities toward different hydroxys on the puerarin was discussed.
Spectrofluorimetric Determination of Fenoterol in Pharmaceuticals
Authors: Eid Manal 
Published: May 2015

AbstractA highly sensitive spectrofluorimetric method was developed for the determination of fenoterol HBr in pharmaceutical preparations. The method is based on the nitrosation of fenoterol followed by reaction with 2‐cyanoacetamide in the presence of ammonia and measuring the produced fluorescence at 380 nm after excitation at 338 nm. All the variables affecting the reaction conditions were carefully studied and optimized. Linear calibration graph was obtained in the range of 0.064–0.64 μg.mL−1 with a correlation coefficient of 0.9999 and a relative standard deviation of 0.83%. The method was applied to dosage forms and the results obtained agreed well with those obtained by the official method. A proposal of the reaction pathway was suggested.
Spectrophotometric Determination of Water Content in Alcohol Organic Solvents
Authors: Bai Hai‐Xin , Yang Xiu‐Rong 
Published: May 2015

AbstractIn this work, the absorption spectral characteristics and color‐change reaction mechanism of cobalt(II) chloride(CoCl2) in alcohol organic solvents has been investigated in the presence of water, and then the optimum conditions for determining the water content in the solvents were selected. Results indicated that the absorption spectra of CoCl2 in alcohols decreased with the increment of water content. At the maximum absorption wavelength of 656 nm, there were good linear relationships between the logarithm of the absorbance and the water content in organic solvents such as ethanol, n‐propanol, iso‐propanol and n‐butanol with related coefficients in the range of 0.9996˜0.9998. For determining water content in organic solvents, this method is simple, rapid, sensitive, reproducible and environmentally friendly. Furthermore, the linear range cannot restrict determination of the water content in organic solvents. This method had been applied to determine the water content in ethanol and n‐butanol with satisfactory recovery of water in n‐butanol between 98.41%˜101.29%.
Speciation of Cr(III) and Cr(VI) in Environmental Samples after Solid Phase Extraction on Amberlite XAD–2000
Authors: Duran Celal , Soylak Mustafa , Bulut Volkan Numan , Gundogdu Ali , Tufekci Mehmet , Elci Latif , Senturk Hasan Basri 
Published: May 2015

AbstractA method for speciation of Cr(III) and Cr(VI) in real samples has been developed. Cr(VI) has been separated from Cr(III) and preconcentrated as its pyrrolidinedithiocarbamate (APDC) complex by using a column containing Amberlite XAD–2000 resin and determined by FAAS. Total chromium has also been determined by FAAS after conversion of Cr(III) to Cr(VI) by oxidation with KMnO4. Cr(III) has been calculated by subtracting Cr(VI) from the total. The effect of pH, flow‐rate, adsorption and batch capacity and effect of various metal cations and salt anions on the sorption onto the resin were investigated. The adsorption is quantitative in the pH range of 1.5–2.5, and Cr(VI) ion was desorbed by using H2SO4 in acetone. The recovery of Cr(VI) was 97 ± 4 at a 95% confidence level. The highest preconcentration factor was 80 for a 200 mL sample volume. The adsorption and batch capacity of sorbent were 7.4 and 8.0 mg g−1 Cr(VI), respectively, and loading half time was 5.0 min. The detection limit of Cr(VI) is 0.6 μg/L. The procedure has been applied to the determination and speciation of chromium in stream water, tap water, mineral spring water and spring water. Also, the proposed method was applied to total chromium preconcentration in microwave digested moss and rock samples with satisfactory results. The developed method was validated with CRM‐TMDW‐500 (Certified Reference Material Trace Metals in Drinking Water) and BCR‐CRM 144R s (Certified Reference Material Sewage Sludge, Domestic Origin) and the results obtained were in good agreement with the certified values. The relative standard deviations were below 6%.
Synthesis and Photochromic Properties of New Heterocyclic Derivatives of 1,3‐Diazabicyclo[3.1.0]Hex‐3‐Ene
Authors: Mahmoodi Nosrat O. , Yazdanbakhsh Mohammad R. , Kiyani Hamzeh , Sharifzadeh Bahman 
Published: May 2015

AbstractThe facile synthesis of several 1,3‐diazabicyclo[3.1.0]hex‐3‐ene derivatives with varying substitutions such as 2‐methyl‐6‐(4‐nitrophenyl)‐2,4‐diphenyl‐(1), 2‐methyl‐6‐(4‐nitrophenyl)‐4‐phenyl‐2‐(pyridin‐3‐yl)‐(2), 2‐(furan‐2‐yl)‐6‐(4‐nitrophenyl)‐4‐phenyl‐(3), 2‐(furan‐2‐yl)‐6‐(3‐nitrophenyl)‐4‐phenyl‐(4), 6‐(3‐nitrophenyl)‐2,4‐diphenyl‐(5) and 6‐(4‐chlorophenyl)‐4‐(3‐nitrophenyl)‐2‐phenyl‐(6) that all behave as “intelligent materials” are reported.
The Molecular Dynamic Simulation of Zolpidem Interaction with Gamma Aminobutyric Acid Type A Receptor
Authors: Chen Yu‐Chian 
Published: May 2015

AbstractOur goal was to generate the extracellular domain of gamma‐aminobutyric acid type A receptor (GABAA receptor) by comparative modeling and to study the interaction of zolpidem with the GABAA receptor. The modeling strategy was verified to provide reasonable 3‐dimensional coordinates. These coordinates helped to combine all the subunits well. The benzodiazepine (BZ) binding site was located in a binding pocket between the α1 and γ2 subunits of the GABAA receptor. Zolpidem was selected to dock into the binding site. In our study, the residues of the binding pocket were suggested to be αHis129, αTyr187, αGly228, αThr234, αTyr237, γMet96, γPhe116, γSer130, γGly143, and γMet169. By the calculation of the docking module, the conformation of zolpidem docking in the BZ binding site was investigated. A hydrogen bond was found at γArg136 when zolpidem's conformation was in rank 2 of the docking score. The contracted binding pocket showed residues at αHis129, αTyr187, αGly228, αTyr237, γPhe116, and γMet169. Zolpidem docking in a contracted binding pocket might generate a hydrogen bond in α His 129.
Synthesis and Characterization of Copper(I) Complexes Containing Tri(2‐Pyridylmethyl)Amine Ligand
Authors: Hsu Sodio C. N. , Chien Sam S. C. , Chen Howard H. Z. , Chiang Michael Y. 
Published: May 2015

AbstractReaction of copper halides CuX (X=Cl, Br, I) with tri(2‐pyridylmethyl)amine) (TPMA) in THF under N2 affords a series of monomeric copper(I) complexes CuX(TPMA) (X=Cl (1), Br (2) and I (3)). Treatment of [CuCl(TPMA)] (1) with 0.5 equivalent of 1,4‐diisocyanobenzene following by equimolar amount of NaBF4 affords a novel binuclear complex [(TPMA)Cu(μ‐1,4‐CNC6H4NC)Cu(TPMA)](BF4)2 (4). The copper(I) halide TPMA complexes show interesting fluxional behaviors in temperature dependence in the 1H NMR spectrum that can be explained by the dissociation and reassociation of the pyridyl group and alkylamine nitrogen of TPMA ligand. The crystal structures of 1, 3 and 4 are determined by an X‐ray diffractometer. Complexes 1 and 3 are distorted tetrahedral coordinates with strong bonding between three pyridyl N atoms and the corresponding halide donor. Crystallographic results of 4 clearly indicates two Cu(I) ions are bridged by 1,4‐diisocyanobenzene, forming a centro‐symmetrical homobinuclear complex with a “dangling” uncoordinated pyridyl group.
1,4‐Di‐4‐Pyridylpiperazine; Synthesis, Crystallographic and Mesogenic Studies of its H‐Boned Complexes with p‐Alkoxybenzoic Acids
Authors: Lin Ching‐Yao , Lee Long‐Je , Lin Chia‐Liang , Lin Ping‐Hsuan , Lai Long‐Li , Wen Yuh‐Sheng 
Published: May 2015

Abstract1,4‐Di‐4‐pyridylpiperazine 1 was prepared from reaction of piperazine with 4‐chloropyridine and then further blended with p‐alkoxybenzoic acids. Subsequently, a series of H‐bonded complexes were obtained and the mesogenic behaviours of the complexes were then investigated. A good quality of crystal from 1,4‐di‐4‐pyridylpiperazine and p‐octyloxybenzoic acid for single crystal structure determination was also isolated and then studied.
Ketoconazol‐Triiodide Ion Pair Complex as a Suitable Carrier in an Iodide Selective Membrane Electrode
Authors: Maleki Ramin , Hosseinzadeh Reza , Matin Amir Abbas , Farhadi Khalil 
Published: May 2015

AbstractA novel membrane sensor for selective monitoring of iodide, consisting of a triiodide‐ketoconazole ion pair complex dispersed in a PVC matrix, plasticized with a mixture of 2‐nitrophenyl octyl ether and dioctylphtalate with unique selectivity toward iodide ions, is described. The influence of membrane composition, pH of test solution and foreign ions on the electrode performance were investigated. The optimized membrane demonstrates a near‐Nernstian response for iodide ions over a wide linear range from 1.0 × 10−2 to 1.0 × 10−5 M, at 25 ± 1 °C. The electrode could be used over a wide pH range 3–10 and has the advantages of high selectivity, fast response time and good lifetime (over 4 months). It was successfully used as indicator electrode in potentiometric titrations and direct potentiometric assay of iodide ions.
Simultaneous Determination of Cobalt and Nickel Using Morpholinedithiocarbamate (MDTC) as Reagent by First and Second Derivative Spectrophotometry
Authors: Kaur Varinder , Malika Ashok Kumar , Verma Neelam 
Published: May 2015

AbstractA selective and sensitive derivative method has been proposed for the simultaneous determination of trace amounts of Co(II) and Ni(II) with morpholinedithiocarbamate (MDTC) in the presence of sodium lauryl sulphate (SLS). The molar absorption coefficients of the 1:2 complex of Co(II) and Ni(II) at 326 nm and 322 nm are 2.248 × 104 and 2.505 × 104 L mol−1 cm−1 for zero order. The analytical sensitivity for the second derivative of Co(II) and Ni(II) complexes are 0.0044 μg mL−1 and 0.0060 μg mL−1. The developed derivative procedure, using the zero‐crossing technique, has been successfully applied for the analysis of Co(II) and Ni(II) simultaneously in different alloy samples.
Mutual Separation and Determination of Th(IV) and U(VI) Using Arsenazo III as a Dye Collector Reagent by Flotation‐Spectrophotometric Method
Authors: Hosseini Mohammad Saeid , Yavari Hamid Reza 
Published: May 2015

AbstractThis paper reports a simple and highly selective method for the separation, preconcentration, and determination of trace amounts of thorium and uranium in some complex samples via staircase flotation. The method is based on the initial flotation of the Th(IV)‐arsenazo III complex in the presence of U(VI) from a solution of 5 mol dm−3 HCl, then reduction of U(VI) to U(IV) and repetition of the flotation step. In both steps, the floated complex was dissolved in a 5‐mL portion of methanol and its absorbance was measured at 655 nm, spectrophotometrically. For a 30‐mL portion of the sample, Beer's law was obeyed over the concentration ranges of 3.40 × 10−7to 3.06 × 10−6 mol dm−3 for Th(IV) and3.40 × 10−7 to 3.40 × 10−6 mol dm−3 for U(IV) with the apparent molar absorptivity of 4.20 × 105 dm3 mol−1 cm−1 and 3.59 × 105 dm3 mol−1 cm−1, respectively. The RSDs (n = 7) corresponding to 1.7 × 10−6 mol dm−3 of Th(IV) and U(IV) were obtained as 1.7% and 1.87%. The detection limits (7 blanks) for both the metal ions were found to be 1.7 × 10−7 mol dm−3. The important benefit of the method is that the determinations are free from the interference of almost all cations and anions found in the complex matrixes, such as seawater samples. The proposed method was also applied to reference materials, and the determinations were shown to have good agreement with the certified values.
Synthesis and Characterization of New Polymer Systems Containing 4‐Silylmethylstyrene Units
Authors: Mahkam Mehrdad , Assadi Mohammad Galeh , Tajrezaiy Zohre 
Published: May 2015

AbstractA series of terpolymers containing silyl pendant groups were prepared by free radical cross‐linking copolymerization. Et3Si and HMe2Si were covalently linked with 4‐vinylbenzyl and abbreviated as TESiMSt and DMSiMSt, respectively. Et3Si was covalently linked with 2‐hydroxyethyl methacrylate (HEMA). The silyl‐linked HEMA are abbreviated as TESiEMA. Free radical terpolymerization of the methacrylic acid (MAA) with different molar ratios of organosilyl monomers was carried out at 60–70 °C. The compositions of the polymers were determined by FT‐IR spectroscopy and 1H‐NMR. The glass transition temperature (Tg) of the polymers was determined calorimetrically. The study of DSC curves showed that incorporation of monomers with cyclic units in polymer chains increases the rigidity of terpolymers and the Tg value is subsequently increased.
Sulfonylureas as Dual Acting Agents — Synthesis and Biological Activity
Authors: Chavan Ameya A. , Pai Nandini R. 
Published: May 2015

Abstract2‐Amino‐5‐aryl/alkyl‐1,3,4‐thiadiazoles 3a‐e were used as intermediates in the synthesis of some 1,3‐substituted urea derivatives 5a‐o to evaluate their antidiabetic activity as well as antibacterial activity. The obtained compounds exhibited marginal activity against the animal models and the selected microorganisms.
Chemical Constituents from the Root Wood of Zanthoxylum Integrifoliolum
Authors: Cheng Ming‐Jen , Lin Chuan‐Fang , Wang Chyi‐Jia , Tsai Ian‐Lih , Chen Ih‐Sheng 
Published: May 2015

AbstractTwo new phenylpropanoids, integrifoliolin (1) and integrifoliodiol (2), together with 23 known compounds, have been isolated from the root wood of Zanthoxylum integrifoliolum. The structures of these compounds were determined by means of spectral analyses. The reported anti‐HIV constituents of decarine and γ‐fagarine were also isolated from the root wood of this plant.
Synthesis of N‐Butanoylhomoserine Lactone
Authors: Chang Meng‐Yang , Kung Yung‐Hua , Wu Tsun‐Cheng 
Published: May 2015

AbstractSynthesis of N‐butanoylhomoserine lactone has been achieved from trans‐(2S,4R)‐4‐hydroxyproline via the key regioselective Baeyer‐Villiger reaction.
Total Synthesis of (±)‐Glyflavanone by a Rigid Quaternary Ammonium Salt
Authors: Fang Yu‐Ting , Lin Chia‐Ning , Wu Huan‐Ting , Lee Yean‐Jang 
Published: May 2015

AbstractTotal synthesis of (±)‐glyflavanones and glychalcones was accomplished starting from the known 1‐(5‐hydroxy‐7‐methoxy‐2,2‐dimethyl‐2H‐chromen‐6‐yl)ethanone (6). A new approach to synthesis of flavanones, based on a high yielding N‐benzylcinchoninium salt catalyzed chromane ring forming enantio‐selective cyclization process, is described. Also, synthesis of (+)‐glyflavanone 1, the natural enantiomer, was achieved through optical resolution of a key intermediate in racemic synthesis.
p‐TSA Catalyzed Synthesis of 2,4,5‐Triarylimidazoles from Ammonium Heptamolybdate Tetrahydrate in TBAI
Authors: Khodaei Mohammad Mehdi , Bahrami Kiumars , Kavianinia Iman 
Published: May 2015

AbstractA one‐pot synthesis of 2,4,5‐trisubstituted imidazoles from 1,2‐diketone or α‐hydroxy ketone, aldehyde and ammonium heptamolybdate tetrahydrate in an inexpensive and readily available ionic liquid, tetrabutylammonium iodide (TBAI) in molten state using catalytic amounts of p‐TSA has been described.
Dissipative Particle Dynamics Simulations to Investigate Aggregation of Peptide Amphiphile Nanofibers
Authors: Chen Rou‐Yu , Wu Ling‐Ying , Liao Jun‐Min , Chen Cheng‐Lung 
Published: May 2015

AbstractDissipative Particle Dynamics (DPD) method was carried out to investigate the self‐assembly phase behavior of peptide amphiphile (PA) molecules. The simulations showed that these molecules were self‐assembled into three‐dimensional fiber‐like cylindrical aggregates by the assistance of water solvent. The results of DPD simulation are sensitive to various factors including the size of solvent bead, temperature, and the bead ratio of PA to solvent. We found that using 5 to 9 water cluster and solvent bead gives a result of the aggregation of PA molecules into cylindrical fibers. The criteria of forming nanofibers are bead ratios of PA to water larger than 1:6 and temperature above 340 K. The estimated diameter of the cylindrical aggregate agrees well with the experimentally measured value.