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A simple and low-cost and highly calibrated probe sonication method was used to prepare bismuth oxide nanoparticles (Bi2O3 NPs). The formation of a well-crystalline sample at the end of the product has been further calcined at 600°C for 2 hrs. The powder X-ray diffraction (PXRD) patterns of the NPs substantiated the monoclinic structure (space group P21/c), and the average crystallite size was found to be 60 nm, which was also confirmed by transmission electron microscopic (TEM) studies. Scanning electron microscopic (SEM) images depicted highly porous Bi2O3 NPs with little agglomeration. Utilizing diffused reflectance spectra (DRS) data, the energy bandgap ( E g ) value of 3.3 eV was deduced for Bi2O3 NPs, and their semiconductor behavior has been confirmed. Two dyes, methylene blue (MB) and acid green (AG) were utilized for degradation studies using Bi2O3 NPs under UV light irradiation (from 0 to 120 min). The photocatalytic degradation was found to be maximum for MB (93.45%) and AR (97.80%) dyes. Cyclic voltammetric (CV) and sensor studies using the electrochemical impedance spectroscopy (EIS) were performed. The specific capacitance value of 25.5 Fg-1 was deduced from the cyclic voltammograms of the Bi2O3 electrode in 0.1 N HCl with a scan rate of 10 to 50 mV/s. From the obtained EIS data, the Bi2O3 electrode showed pseudocapacitive characteristics. The prepared electrodes also exhibited high sensitivity towards the detection of ascorbic acid and lead. Hence, sonochemically synthesized Bi2O3 NPs are possibly hopeful for excellent photocatalytic and electrochemical sensing of biomolecules.

Lightweight computing technologies such as the Internet of Things and flexible wearable systems have penetrated our everyday lives exponentially in recent years. Without a question, the running of such electronic devices is a major energy problem. Generally, these devices need power within the range of microwatts and operate mostly indoors. Thus, it is appropriate to have a self-sustainable power source, such as the photovoltaic (PV) cell, which can harvest indoor light. Among other PV cells, the dye-sensitized solar cell (DSSC) has immense capacity to satisfy the energy demands of most indoor electronics, making it a very attractive power candidates because of its many benefits such as readily available materials, relatively cheap manufacturing methods, roll-to-roll compatibility, easy processing capabilities on flexible substrates and exceptional diffuse/low-light performance. This review discusses the recent developments in DSSC materials for its indoor applications. Ultimately, the perspective on this topic is presented after summing up the current progress of the research. Graphic abstract

Textiles are known to be the best substrates for growing a variety of microorganisms efficiently at appropriate temperatures and humidity in contact with the human body. Currently, increasing public concern about hygiene has been driving many investigations about antimicrobial surface modification of textiles. The present research reports on the synthesis and characterization of nanosized copper oxide nanoparticles (CuONPs) and their application on cotton fabric to increase the bactericidal and hydrophobic properties. The synthesized materials have been subjected to spectroscopic and microscopic characterizations to help in understanding their structure, morphology, size, and composition. Further, upon dispersion of the nanoparticles onto the fabric, its hydrophobicity and mechanical properties were evaluated using electron microscopy and universal testing machine. Treated cotton fabric exhibits higher tensile strength (32 MPa) than the untreated one (27 MPa), whereas copper nanoparticle-coated cotton fabric shows a fair hydrophobicity. Moreover, CuONPs-treated and untreated cotton fabrics have been analyzed for bactericidal activity against various gram-negative and gram-positive strains. Finally, the CuONPs-coated cotton fabric displays greater antibacterial activity against E. coli and exhibits superior antimicrobial activity even after 30 cycles of washing, indicating that the CuONPs-coated cotton fabric has a higher potential to be employed as a medical textile to avoid cross-infection within a clinical environment.

The present study confirms the application of phytochemicals of Lemon rind (LR) towards the synthesis of activated carbon using a low temperature carbonization method. The structural, morphological, and electrochemical properties of the prepared carbonized flakes epoxy (CFE) electrode has been analyzed using various characterization techniques. The electrochemical double layer capacitance (EDLC) behavior of the LR-activated carbon has been evaluated. The synthesized LR-activated carbon material exhibited flake like structure along with hydroxyl groups as confirmed by studies by scanning electron microscope (SEM), X-ray diffractometer (XRD), and Fourier transform infrared (FTIR) spectroscope. In addition, the band gap energy (Eg) has been estimated using diffused reflectance spectroscopy (DRS-UV-Vis) and found to be 2.06 eV. The electrochemical property of CFE-electrode was studied utilizing cyclic voltammetric (CV) and electrochemical impedance spectroscopic (EIS) techniques. The galvanostatic charge–discharge tests for this prepared carbon flake electrode demonstrated excellent capacitance performance, making it favorable for the fabrication of supercapacitors. These progressive results could be considered for the enlargement of novel assets to scale for power-storage utility using low-cost carbon materials in various energy storage applications as well.

An economic low-temperature self-ignition solution combustion method was used to synthesize 1–11 mol% chromium ion (Cr3+) doped MgAl2O4 nanoparticles (NPs). The structural, morphological and energy gap variations due to the influence of Cr3+ on the host matrix were evidenced by powder X-ray diffraction (PXRD), Fourier transformed infrared spectroscopy (FTIR), diffuse reflectance spectroscopy (DRS), and transmission electron microscopy (TEM). Under visible light irradiation, the as-prepared NPs showed excellent photocatalytic activities (PCA) for the industrial dye Acid Red-88 (AR-88) and pyrocatechol (PY) - an emerging pollutant (EP). The experiments were carried out at room temperature in an aqueous solution at a concentration of 20 ppm. Among others, MgAl2O4:Cr3+(5 mol%) showed 91.38% degradation within 150 min exhibiting zero-order kinetics and 82% degradation in 6 h displaying the first order kinetics for AR-88 dye and PY EP, respectively. In this case, a greater number of hydroxyl (OH.) radicles dominate over other reactive oxygen species (ROS), such as holes and singlet oxygens (1O2) under different pH conditions. Electrochemical studies have yielded the proton diffusion coefficient (D) value as large as 2.145 × 10−4 cm2s−1 for the optimized NP electrode, which is substantially greater than 1.0935 × 10−5 cm2s−1 for the pure MgAl2O4 one owing to the intercalated anions and structurally disordered density of the electrode material. This superior electrochemical behaviour suggests the potential application of the optimized NP material as an anodic electrode for supercapacitors. Published version This work was supported by the Science and Engineering Research Board, Govt. of India under the ASEAN - India Collaborative R&D Scheme (Project Grant No. CRD/2018/000066 M.S.S) of the ASEAN - India S&T Development Fund (AISTDF)

A new nanocomposite has been prepared embedding CuO nanoparticles as an additive into grafted β-nickel hydroxide electrode and their electrochemical performance in KOH electrolyte have been investigated. β-nickel hydroxide (β-Ni(OH)2) has been prepared by a simple precipitation method. Ni(OH)2/NiOOH, the main active materials in the pasted nickel electrode have been prepared using nickel mesh in the form of current collector. A study on the electrochemical performances of the pure β-Ni(OH)2 and CuO added β-Ni(OH)2 electrodes in 6.0 M KOH electrolyte has revealed that CuO embedded β-Ni(OH)2 displays much higher specific capacitance and better cyclability than pure β-Ni(OH)2. In fact, the addition of CuO improves the reversibility of the electrode by reducing the anodic (Epa) and cathodic (Epc) peak potential difference and also increases the separation of the oxygen evolution (EOE) and anodic (Epa) peak potential. Further, CuO nanoparticles grafted β-Ni(OH)2 electrode displays elevated proton diffusion co-efficient (D) and inferior charge transfer resistance. Specifically, CuO embedded β-Ni(OH)2 exhibits 855 F g−1 at 5 Ag-1 and good cycling stability as it maintains more than 90% of its original capacitance even after 3000 cycles. The enhancement may be attributed to the nanosize of CuO and chemical interaction between CuO and β-Ni(OH)2. These results are expected to offer new insight to future researchers who wish to work on the development of novel electrode materials for energy storage applications.

Removal of the hazardous and endocrine-disrupting 2,4-dichlorophenol (2,4-DCP) from water bodies is crucial to maintain the sanctity of the ecosystem. As a low bandgap material (1.37 eV), NaBiS2 was hydrothermally prepared and used as a potential photocatalyst to degrade 2,4-DCP under visible light irradiation. NaBiS2 appeared to be highly stable and remained structurally undeterred despite thermal variations. With a surface area of 6.69 m2/g, NaBiS2 has enough surface-active sites to adsorb the reactive molecules and exhibit a significant photocatalytic activity. In alkaline pH, the adsorption of 2,4-DCP on NaBiS2 appeared to decrease whereas, the acidic and neutral environments favoured the degradation. An increase in the photocatalyst dosage enhanced the degradation efficiency from 81 to 86 %, because of higher vacant adsorbent sites and the electrostatic attraction between NaBiS2 and 2,4-DCP. The dominant scavengers degraded 2,4-DCP by forming a coordination bond between chlorine's lone pair of electrons and the vacant orbitals of bismuth, following the order hole> OH > singlet oxygen. Being non-toxic to both natural and aquatic systems, NaBiS2 exhibits antifungal properties at higher concentrations. Finally, the electron-rich NaBiS2 is an excellent electrocatalyst that effectively degrades organic pollutants and is a promising material for industrial and environmental applications.

The dysfunctioning of β-cells caused by the unspecific misfolding of the human islet amyloid polypeptide (hIAPP) at the membrane results in type 2 diabetes mellitus. Here, we report for the first time, the early-stage interaction of hIAPP oligomers on the DMPC (1,2-dimyristoyl-sn-glycero-3-phosphocholine) lipid membrane using electrochemical parameters. Electrochemical techniques are better than other techniques to detect hIAPP at significantly lower concentrations. The surface level interactions between the peptide (hIAPP) and lipid membrane (DMPC) were investigated using atomic force microscopy (AFM), confocal microscopy (CM) and electrochemical techniques such as Tafel polarization, cyclic voltammetry (CV), differential pulse voltammetry (DPV), linear sweep voltammetry (LSV) and electrochemical impedance spectroscopy (EIS). Inserting IAPP into the fluid domains results in breaking the lipid-to-lipid interaction, leading to restriction of membrane mobility. The SLateral values of the liposome and IAPP co-solubilized liposome indicates the cooperative insertion of IAPP. Further, a new method of immobilizing a membrane to the gold surface has been employed, resulting in an electrical contact with the buffer, preventing the direct utilization of a steady-state voltage across the bilayer. The electrochemical studies revealed that the charge transfer resistance decreased for 3-mercaptopropanoic acid modified gold (MPA-Au) electrode coated with the liposome and after the addition of IAPP, followed by an increase in the capacitance. The present study has opened up new dimensions to the understanding of peptide-membrane interactions and shows different experimental approaches for the future researchers in this domain.

Nanostructured NiO and Li-ion doped NiO have been synthesized via a facile microwave technique and simulated using the first principle method. The effects of microwaves on the morphology of the nanostructures have been studied by Field Emission Spectroscopy. X-ray diffraction studies confirm the nanosize of the particles and favoured orientations along the (111), (200) and (220) planes revealing the cubic structure. The optical band gap decreases from 3.3 eV (pure NiO) to 3.17 eV (NiO doped with 1% Li). Further, computational simulations have been performed to understand the optical behaviour of the synthesized nanoparticles. The optical properties of the doped materials exhibit violet, blue and green emissions, as evaluated using photoluminescence (PL) spectroscopy. In the presence of Li-ions, NiO nanoparticles exhibit enhanced electrical capacities and better cyclability. Cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS) results show that with 1% Li as dopant, there is a marked improvement in the reversibility and the conductance value of NiO. The results are encouraging as the synthesized nanoparticles stand a better chance of being used as an active material for electrochromic, electro-optic and supercapacitor applications.

In this paper, the performance of Fe based redox flow batteries (IRFBs) was dramatically improved by coating N-doped carbon spheres (NDCS) on the graphite felt electrodes. NDCS was synthesized by the single-step hydrothermal method using dextrose and ammonia as a precursor and coated over a graphite felt electrode by electrostatic spraying. The weight of NDCS required for the modification of the electrode to achieve the effective performance of the battery was studied using electrochemical techniques. Cyclic voltammetry (CV) and potentiodynamic polarization study was used to evaluate the kinetic reversibility and linear polarization resistance offered by the electrode towards electrolyte. The characterizing features of the NDCS, untreated graphite felt (UGF) electrode, and optimized modified graphite felt (MGF) electrode were analyzed using SEM, EDAX, XRD, and Raman spectroscopy. The charge-discharge studies were performed for the 132 cm2 IRFB using a 2 mg/cm2 MGF electrode as a positive electrode by varying the current densities from 20 to 60 mA/cm2. The cell resulted in an average coulombic efficiency (CE) of 93%, voltaic efficiency (VE) of 72%, and energy efficiency (EE) of 68% for 15 cycles at the current density of 30 mA/cm2. The improvement in the performance of the IRFB is due to the presence of electrochemically active nitrogen-bearing carbon catalysts. In this paper, the pioneering effort has been made to improve the efficiency of the IRFB with an active area of 132 cm2 using glycine as the ligand.

Dye-sensitized solar cells (DSSCs) are an efficient and versatile method of transforming the clean and most plentiful energy resources available. DSSC is translucent to some extent and relatively inexpensive than the traditional solar cell. Thus, it may be a possible source of electricity for the future. But other things need to be focused on before it is considered a viable commercial product. The review discusses these facets and the numerous changes the DSSC has experienced in the recent years. Photoelectric conversion systems struggle to fulfil the specifications of constant power output owing to the erratic and unstable characteristics of the solar radiation. With the evolution of rechargeable electric energy storage systems (ESSs), the integration of a DSSC and ESSs has developed into a promising approach to solve this issue. Here, we describe the working principle, recent progress of DSSCs, including photoanodes, sensitizers, electrolytes, and counter electrodes, and the use of DSSCs in energy storage, targeting DSSC and supercapacitor (SC) integrated devices. The future prospects for highly effective, reliable DSSC and DSSC-SC development have also been highlighted.

Synthesis based on biomaterial technology has high potential in structural applications. Blending metal oxides with plant extract is an attractive alternative for preparing materials with superior material properties. Here, we report for the first time, the synthesis of NiO bio-composite materials by employing Aloe vera leaf extract. The work mainly highlights the synergistic influence of biomolecules of Aloe vera plant on the electrochemical and photocatalytic properties of NiO. The structure, morphology, band gap and bonding features of NiO bio-composites were characterized by XRD, Electron Microscopy, UV-DRS and FT-IR techniques, respectively. The average crystallite size of the composites was within 60 nm. FT-IR spectra confirmed the strong bonding interactions between biomolecules and NiO. A maximum band gap of 3.88 eV with a good thermal stability for the synthesized composites was observed. The addition of biomolecules to NiO resulted in the improvement of the reversibility of the electrode by reducing the anodic (Epa) and cathodic (Epc) peak potential difference in KOH electrolyte. Also, the composite exhibited greater stability due to recyclability and less resistance even after 1000 charge-discharge cycles, revealing a stable electrode material for supercapacitors applications. The photocatalytic experiments confirmed a maximum of 95% dye degradation efficiency by the composite for AR88 dye. It was also found that 50 % of dye degradation occurred within 74.61 min. The encouraging results project out the potential of the synthesized NiO-biocomposites to be a better supercapacitor and photocatalyst.

Polyethylene tetraphthalate (PET) bottles, a major environmental pollutant from the food industry, has been used as an activated carbon source in the current work. The specific surface area of the activated carbon has been analyzed using N2 adsorption/desorption isotherms, at different sonication time periods. A high surface area of 899 m2 g-1 with microporosity has been achieved for 20 h sonication followed by activation at 800 °C. To further enhance the material performance, carbon doped MoS2 (MoS2–C), using conventional hydrothermal technique has been synthesized. Different composite ratios of activated carbon and MoS2-C have been tested using electrochemical impedance spectroscopy and the best ratio owing to lesser charge-transfer resistance has been chosen for supercapacitor and HER analysis. The porous network of the plastic derived activated carbon (PAC) with a few layers of MoS2–C contributes significantly to the increase in the power density (469 W kg-1). By inducing defects on the material surface, there has been a significant enhancement in the electrocatalytic activity on PAC and this facilitates HER on its surface. Subsequently, the HER activity of the PDAC/MoS2–C composite has also been reported. Here, the PDAC defective sites along with the hexagonal MoS2–C’s largely exposed reactive edges indicate a reduction in the overpotential and Tafel values of −195 mV and −82 mVdec−1, suggesting that the material under investigation is a good catalyst for electrochemical HER. Also, this article reports for the first-time, HER activity of defect induced plastic derived activated carbon and its excellent catalytic activity.

Andrographis paniculata Nees is an important medicinal plant found in the tropical regions of the world, which has been traditionally used in Indian and Chinese medicinal systems. It is also used as medicinal food. A. paniculata is found to exhibit anti-inflammatory activities; however, its inhibitory potential on inflammatory Group IIA phospholipases A 2 (PLA 2 ) and its associated inflammatory reactions are not clearly understood. The aim of the present study is to evaluate the inhibitory/neutralizing potential of ethanolic extract of A. paniculata on the isolated inflammatory PLA 2 (VRV-PL-VIIIa) from Daboii rusellii pulchella (belonging to Group IIA inflammatory secretory PLA 2 [sPLA 2 ]) and its associated edema-induced activities in Swiss albino mice. A. paniculata extract dose dependently inhibited the Group IIA sPLA 2 enzymatic activity with an IC 50 value of 10.3 ± 0.5 μg/ml. Further, the extract dose dependently inhibited the edema formation, when co-injected with enzyme indicating that a strong correlation exists between lipolytic and pro-inflammatory activities of the enzyme. In conclusion, results of this study shows that the ethanolic extract of A. paniculata effectively inhibits Group IIA sPLA 2 and its associated inflammatory activities, which substantiate its anti-inflammatory properties. The results of the present study warranted further studies to develop bioactive compound (s) in ethanolic extract of A. paniculata as potent therapeutic agent (s) for inflammatory diseases. SUMMARY This study emphasis the anti-inflammatory effect of A. paniculata by inhibiting the inflammatory Group IIA sPLA2 and its associated inflammatory activities such as edema. It was found that there is a strong correlation between lipolytic activity and pro-inflammatory activity inhibition. Therefore, the study suggests that the extract processes potent anti-inflammatory agents, which could be developed as a potential therapeutic agent against inflammatory and related diseases.

A successful attempt has been made to synthesize nanostructured cobalt oxides at different weight percentage of lithium ions via rapid and facile microwave combustion method. The dopant has a high influence on Co3O4 nanostructure which has been well-studied by various spectroscopic and microscopic analytical tools such as Fourier Transform Infrared Spectroscopy (FT-IR), Powder X-ray Diffractometry (XRD) and Field Emission Scanning Electron Microscopy (FESEM). The synthesized nanostructures exhibit an optical band gap in the range of 3.099-3.211 eV. Cyclic voltammetry studies indicate that doping Li into nanostructured cobalt oxide increases the peak currents of oxidation and reduction peaks, thereby reducing the potential (EO-ER) between the peaks. Amongst the samples studied, 1 wt.% Li doped cobalt oxide has shown the best surface electrochemical activity. The sample reported a decrease in charge transfer resistance with a simultaneous increase in its capacitance. At the same time, the synthesized samples also manifest appreciative photocatalytic activity. The doped samples exhibit selective photocatalytic degradation of CV and MV2B dyes which are cationic in nature; the degradation of anionic dye ARS could not be achieved. Nevertheless, these nanostructured materials offer encouraging electrochemical results coupled with photocatalytic applications paving new dimensions for future research in this direction.

The molar volume and compressibility of (glycylglycine + CuCl2) in aqueous ethanol mixtures have been obtained at four different temperatures T = (288.15 to 318.15) K from ultrasonic velocity and density measurements. Excess molar volumes were found to be negative throughout the composition range indicating notable changes in hydrogen bonding and electrostatic interactions. Using the Prigogine–Flory–Patterson theory, quantitative estimation of different contributions, i.e. interactional, free volume, and P∗ effect to VE have been obtained. The molar isentropic compressibility has been computed using the ultrasonic velocity and excess volume data. The trends in κ S E are affected by the size of the molecule leading to negative contributions. In order to compare the theoretical values of ultrasonic velocity, the equations of Nomoto and Junjie were used and found to predict the experimental data very well.

Acoustical and molecular dynamics studies were carried out to understand the various interactions present in glycylglycine-CuCl(2) aqueous solutions. Amongst these interactions, hydrogen bonding an ...

The excess molar volumes ( V E ), viscosity deviations (Δ η ), deviations in isentropic compressibility (Δ κ S ) and excess molar refractivity (Δ R m E ) for {(glycylglycine + ZnCl 2 ) in aqueous methanol} mixture have been calculated from the experimental values. The bridging water molecules bend the chains into stable open ring structures together with intermolecular hydrogen bonding and interstitial accommodation leading to negative V E values. The positive Δ η values indicate a structure breaking effect of aqueous glycylglycine–ZnCl 2 upon contact with methanol molecules. It is also noted that chelation of zinc to glycylglycinate is through carboxylic group and not the amino group. The negative Δ κ S values suggest the formation of an open ring structure lowering the entropy of the solution. Due to weak interaction between solute and solvent, the molecular structure of individual molecule does not change significantly and leads to negative Δ R m E values. Finally, the results have lead to a good understanding of the thermodynamics properties of the studied liquid mixture.

Volumetric and acoustical parameters are reported for glycylglycine in aqueous NiCl2 solution at T = (288.15–318.15) K. The apparent molar volumes and isentropic compressibilities were calculated from the experimental data of ultrasonic velocity and density. Together with these, excess isentropic compressibility ( κ S E ), excess free volume ( V f E ), excess intermolecular free length ( L f E ) and deviations of ultrasonic velocity (Δu) were obtained. The results are interpreted in terms of molecular interactions. The results show that the cation and anion play a significant role in influencing the behavior of glycylglycine in aqueous solutions. These effects were also attributed to the doubly charged behavior of glycylglycine and to the formation of physically bonded ion-pairs between charged groups of glycylglycine and cation and anion of the electrolyte.

The densities, viscosities and ultrasonic velocities for glycylglycine–NiCl 2 in aqueous ethanol mixtures have been studied in the temperature range 288.15–318.15 K. The excess molar volumes, viscosity deviations and changes in isentropic compressibility for the binary mixtures have been calculated and discussed in terms of hydrogen bonding and structure-breaking effect. The computed results are fitted to the Redlich–Kister polynomial. The results clearly indicate that there is a strong association in the mixtures studied.

Viscosity, ultrasonic velocity and density measurements have been carried out for glycylglycine in aqueous FeCl3 solution as a function of molality at T=288.15 K, 298.15 K and 308.15 K. The experimental data have been used to derive properties such as isentropic compressibility (κ S ), change in isentropic compressibility (Δκ S ), relative change in isentropic compressibility (Δκ S /κ 0), apparent molar compressibility, volume and their limiting apparent molar quantities along with the constants S K , S V and viscosity B-coefficient. The obtained thermodynamic properties have been discussed in terms of molecular interactions.

Ultrasonic velocity ( u ), density ( ρ ), and viscosity ( η ) have been measured for glycylglycine and CoCl 2 in aqueous and aqueous ethanol systems at T = (288.15 to 318.15) K. Using the experimental values, the adiabatic compressibility ( κ s ), molar hydration number ( n H ), apparent molar compressibility ( K S Φ ), apparent molar volume ( V Φ ), limiting apparent molar compressibility ( K S ϕ 0 ), limiting apparent molar volume ( V ϕ 0 ), their constants ( S K , S V ), viscosity coefficients of A and B parameters of Jones–Dole equation, relative viscosity ( η r ), and excess Gibbs free energy of activation ( ΔG ∗E Δ G ∗ E ) were calculated and the results of all these parameters have been discussed in terms of solute–solvent and solute–solute interactions.

Volumetric, acoustic, refractometric, excess and deviation properties of glycylglycine–MnCl2 in aqueous ethanol mixtures have been reported at T = (288.15 to 318.15) K. Redlich–Kister equation was used to fit the derivate properties. The experimental data of the constituent binaries were analyzed to discuss the nature and strengths of intermolecular interactions. The interdependence of Lf and u has been evolved from Eyring and Kincaid model. The variations in specific acoustic impedance revealed that hydrogen bonding was predominant in the studied binary mixtures. Solvation number indicated structure-breaking tendency of the solute and weakening of local solvent structure.

Molecular dynamics (MD) simulations of glycylglycine dipeptide with transition metal ions (Mn(2+), Fe(2+), Co(2+), Ni(2+), Cu(2+), and Zn(2+)) in aqueous solutions have been carried out to get an insight into the solvation structure, intermolecular interactions, and salt effects in these systems. The solvation structure and hydrogen bonding were described in terms of radial distribution function (RDF) and spatial distribution function (SDF). The dynamical properties of the solvation structure were also analyzed in terms of diffusion and residence times. The simulation results show the presence of a well-defined first hydration shell around the dipeptide, with water molecules forming hydrogen bonds to the polar groups of the dipeptide. This shell is, however, affected by the strong electric field of divalent metal ions, which at higher ion concentrations lead to the shift in the dipeptide-water RDFs. Higher salt concentrations lead also to increased residence times and slower diffusion rates. In general, smaller ions (Cu(2+), Zn(2+)) demonstrate stronger binding to dipeptide than the larger ones (Fe(2+), Mn(2+)). Simulations do not show any stronger association of peptide molecules indicating their dissolution in water. The above results may be of potential interest to future researchers on these molecular interactions.